methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate

C16H12ClN3O3 — CID 168547290

IUPACmethyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c2oc(C)cc2c1
InChIInChI=1S/C16H12ClN3O3/c1-8-3-9-4-11(5-12(17)15(9)23-8)20-7-10(6-18)13(19)14(20)16(21)22-2/h3-5,7H,19H2,1-2H3
InChIKeyTYVJZGRSLBBNTB-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.43
Rot. Bonds2

About methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168547290) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
PubChem CID168547290
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c2oc(C)cc2c1
InChIInChI=1S/C16H12ClN3O3/c1-8-3-9-4-11(5-12(17)15(9)23-8)20-7-10(6-18)13(19)14(20)16(21)22-2/h3-5,7H,19H2,1-2H3
InChIKeyTYVJZGRSLBBNTB-UHFFFAOYSA-N
XLogP3.43
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546275
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate (CID 168547290) is methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c2oc(C)cc2c1.
What is the InChIKey of methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is TYVJZGRSLBBNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-8-3-9-4-11(5-12(17)15(9)23-8)20-7-10(6-18)13(19)14(20)16(21)22-2/h3-5,7H,19H2,1-2H3.
What are the key properties of methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 329.74 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).