3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C20H20ClN3OS — CID 54592070

IUPAC3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-13-8-10-15(11-9-13)26-18-16-7-4-12-22-19(16)24-17(18)20(25)23-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,22,24)(H,23,25)
InChIKeyFJFHBHYZLNFCOS-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.43
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 54592070) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID54592070
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c21-13-8-10-15(11-9-13)26-18-16-7-4-12-22-19(16)24-17(18)20(25)23-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,22,24)(H,23,25)
InChIKeyFJFHBHYZLNFCOS-UHFFFAOYSA-N
XLogP5.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 71281502
4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one
CID 70170674
4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-amine
CID 54591987
3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54591825
5-chloro-N-cyclohexylquinoline-8-carboxamide
CID 37248042
3-cyclobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 84681730
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
N-cyclopentyl-3-fluoropyridine-2-carboxamide
CID 83407062
N-cyclopentyl-2-(4-fluorophenyl)sulfanylquinoline-4-carboxamide
CID 4185757
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
3-(4-chlorophenyl)sulfanyl-2-cyclohexyl-1H-quinolin-4-one
CID 154707679
N-cyclohexyl-2-methylpyridine-3-carboxamide
CID 78951017

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 54592070) is 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NC1CCCCC1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is FJFHBHYZLNFCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-13-8-10-15(11-9-13)26-18-16-7-4-12-22-19(16)24-17(18)20(25)23-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,22,24)(H,23,25).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 54592070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).