3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine

C125H125Cl6F2N11O6S9 — CID 159704559

IUPAC3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.CC#Cc1cncc(-c2csc(C(C)C)c2)c1.CC(C)c1sc(-c2cncnc2)cc1Cl.COC(=O)c1ccc(-c2cc(Cl)c(C(C)C)s2)[nH]1.COC(=O)c1ccc(-c2cc(F)c(C(C)C)s2)[nH]1.COc1cccc2cc(-c3cc(Cl)c(C(C)C)s3)[nH]c12.COc1cccc2cc(-c3cc(F)c(C(C)C)s3)[nH]c12.Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.[C-]#[N+]c1cncc(-c2cc(Cl)c(C(C)C)s2)c1
InChIInChI=1S/C16H16ClNOS.C16H16FNOS.C15H14ClNS.C15H15NS.C13H11ClN2S.C13H14ClNO2S.C13H14ClNS.C13H14FNO2S.C11H11ClN2S/c2*1-9(2)16-11(17)8-14(20-16)12-7-10-5-4-6-13(19-3)15(10)18-12;1-4-5-11-6-12(9-17-8-11)14-7-13(16)15(18-14)10(2)3;1-4-5-12-6-13(9-16-8-12)14-7-15(11(2)3)17-10-14;1-8(2)13-11(14)5-12(17-13)9-4-10(15-3)7-16-6-9;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-8(2)13-11(14)5-12(16-13)10-4-9(3)6-15-7-10;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-7(2)11-9(12)3-10(15-11)8-4-13-6-14-5-8/h2*4-9,18H,1-3H3;6-10H,1-3H3;6-11H,1-3H3;4-8H,1-2H3;4-7,15H,1-3H3;4-8H,1-3H3;4-7,15H,1-3H3;3-7H,1-2H3
InChIKeyMYAWFRUSSGIXNY-UHFFFAOYSA-N
MW2416.76 g/mol
LogP42.23
Rot. Bonds22

About 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine

3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine (PubChem CID 159704559) has the molecular formula C125H125Cl6F2N11O6S9 and a molecular weight of 2416.76 g/mol. Its IUPAC name is 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine.

Molecular Properties

Compound Name3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine
PubChem CID159704559
Molecular FormulaC125H125Cl6F2N11O6S9
Molecular Weight2416.76 g/mol
Exact Mass2411.54
IUPAC Name3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.CC#Cc1cncc(-c2csc(C(C)C)c2)c1.CC(C)c1sc(-c2cncnc2)cc1Cl.COC(=O)c1ccc(-c2cc(Cl)c(C(C)C)s2)[nH]1.COC(=O)c1ccc(-c2cc(F)c(C(C)C)s2)[nH]1.COc1cccc2cc(-c3cc(Cl)c(C(C)C)s3)[nH]c12.COc1cccc2cc(-c3cc(F)c(C(C)C)s3)[nH]c12.Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.[C-]#[N+]c1cncc(-c2cc(Cl)c(C(C)C)s2)c1
InChIInChI=1S/C16H16ClNOS.C16H16FNOS.C15H14ClNS.C15H15NS.C13H11ClN2S.C13H14ClNO2S.C13H14ClNS.C13H14FNO2S.C11H11ClN2S/c2*1-9(2)16-11(17)8-14(20-16)12-7-10-5-4-6-13(19-3)15(10)18-12;1-4-5-11-6-12(9-17-8-11)14-7-13(16)15(18-14)10(2)3;1-4-5-12-6-13(9-16-8-12)14-7-15(11(2)3)17-10-14;1-8(2)13-11(14)5-12(17-13)9-4-10(15-3)7-16-6-9;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-8(2)13-11(14)5-12(16-13)10-4-9(3)6-15-7-10;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-7(2)11-9(12)3-10(15-11)8-4-13-6-14-5-8/h2*4-9,18H,1-3H3;6-10H,1-3H3;6-11H,1-3H3;4-8H,1-2H3;4-7,15H,1-3H3;4-8H,1-3H3;4-7,15H,1-3H3;3-7H,1-2H3
InChIKeyMYAWFRUSSGIXNY-UHFFFAOYSA-N
XLogP42.23
TPSA215.92 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002416.76
LogP ≤ 542.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine?
The IUPAC name of 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine (CID 159704559) is 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine.
What is the SMILES notation for 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine?
The canonical SMILES for 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine is CC#Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.CC#Cc1cncc(-c2csc(C(C)C)c2)c1.CC(C)c1sc(-c2cncnc2)cc1Cl.COC(=O)c1ccc(-c2cc(Cl)c(C(C)C)s2)[nH]1.COC(=O)c1ccc(-c2cc(F)c(C(C)C)s2)[nH]1.COc1cccc2cc(-c3cc(Cl)c(C(C)C)s3)[nH]c12.COc1cccc2cc(-c3cc(F)c(C(C)C)s3)[nH]c12.Cc1cncc(-c2cc(Cl)c(C(C)C)s2)c1.[C-]#[N+]c1cncc(-c2cc(Cl)c(C(C)C)s2)c1.
What is the InChIKey of 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine?
The InChIKey is MYAWFRUSSGIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS.C16H16FNOS.C15H14ClNS.C15H15NS.C13H11ClN2S.C13H14ClNO2S.C13H14ClNS.C13H14FNO2S.C11H11ClN2S/c2*1-9(2)16-11(17)8-14(20-16)12-7-10-5-4-6-13(19-3)15(10)18-12;1-4-5-11-6-12(9-17-8-11)14-7-13(16)15(18-14)10(2)3;1-4-5-12-6-13(9-16-8-12)14-7-15(11(2)3)17-10-14;1-8(2)13-11(14)5-12(17-13)9-4-10(15-3)7-16-6-9;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-8(2)13-11(14)5-12(16-13)10-4-9(3)6-15-7-10;1-7(2)12-8(14)6-11(18-12)9-4-5-10(15-9)13(16)17-3;1-7(2)11-9(12)3-10(15-11)8-4-13-6-14-5-8/h2*4-9,18H,1-3H3;6-10H,1-3H3;6-11H,1-3H3;4-8H,1-2H3;4-7,15H,1-3H3;4-8H,1-3H3;4-7,15H,1-3H3;3-7H,1-2H3.
What are the key properties of 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine?
3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine has a molecular weight of 2416.76 g/mol, XLogP of 42.23, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine is sourced from PubChem (CID 159704559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).