(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone

C23H32ClN3O3S2 — CID 133071769

IUPAC(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)c(C)s1
InChIInChI=1S/C23H32ClN3O3S2/c1-16(2)25-9-6-10-27(32(5,29)30)22-14-20(24)8-7-19(22)15-26(12-11-25)23(28)21-13-17(3)31-18(21)4/h7-8,13-14,16H,6,9-12,15H2,1-5H3
InChIKeyBIHJZLKHNZNDTC-UHFFFAOYSA-N
MW498.11 g/mol
LogP4.54
Rot. Bonds3

About (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone

(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone (PubChem CID 133071769) has the molecular formula C23H32ClN3O3S2 and a molecular weight of 498.11 g/mol. Its IUPAC name is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone
PubChem CID133071769
Molecular FormulaC23H32ClN3O3S2
Molecular Weight498.11 g/mol
Exact Mass497.16
IUPAC Name(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)c(C)s1
InChIInChI=1S/C23H32ClN3O3S2/c1-16(2)25-9-6-10-27(32(5,29)30)22-14-20(24)8-7-19(22)15-26(12-11-25)23(28)21-13-17(3)31-18(21)4/h7-8,13-14,16H,6,9-12,15H2,1-5H3
InChIKeyBIHJZLKHNZNDTC-UHFFFAOYSA-N
XLogP4.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.11
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone with MolForge

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Related Compounds

(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 133069139
(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 133071013
1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone
CID 133071613
1-[14-chloro-9-(1,3-dimethylpyrazole-4-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
CID 110075120
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
1-[14-chloro-9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133071651
1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 133072912
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
1-[14-chloro-6-propan-2-yl-9-(1-propylpyrazole-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133071717
N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110065548
1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 133072832

Frequently Asked Questions

What is the IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone?
The IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone (CID 133071769) is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone.
What is the SMILES notation for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone?
The canonical SMILES for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCN(C(C)C)CCCN(S(C)(=O)=O)c3cc(Cl)ccc3C2)c(C)s1.
What is the InChIKey of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone?
The InChIKey is BIHJZLKHNZNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O3S2/c1-16(2)25-9-6-10-27(32(5,29)30)22-14-20(24)8-7-19(22)15-26(12-11-25)23(28)21-13-17(3)31-18(21)4/h7-8,13-14,16H,6,9-12,15H2,1-5H3.
What are the key properties of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone?
(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone has a molecular weight of 498.11 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(2,5-dimethylthiophen-3-yl)methanone is sourced from PubChem (CID 133071769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).