3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide

C24H20ClN3O2S2 — CID 18884034

IUPAC3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)sc2c1
InChIInChI=1S/C24H20ClN3O2S2/c1-13-7-8-16-18(10-13)31-21(20(16)25)23(30)28-24-19(15-5-2-6-17(15)32-24)22(29)27-12-14-4-3-9-26-11-14/h3-4,7-11H,2,5-6,12H2,1H3,(H,27,29)(H,28,30)
InChIKeyXWUXWJLEHJTTSE-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.99
Rot. Bonds5

About 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 18884034) has the molecular formula C24H20ClN3O2S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID18884034
Molecular FormulaC24H20ClN3O2S2
Molecular Weight482.03 g/mol
Exact Mass481.07
IUPAC Name3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)sc2c1
InChIInChI=1S/C24H20ClN3O2S2/c1-13-7-8-16-18(10-13)31-21(20(16)25)23(30)28-24-19(15-5-2-6-17(15)32-24)22(29)27-12-14-4-3-9-26-11-14/h3-4,7-11H,2,5-6,12H2,1H3,(H,27,29)(H,28,30)
InChIKeyXWUXWJLEHJTTSE-UHFFFAOYSA-N
XLogP5.99
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
2-[(3,5-dichloro-4-pentoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848843
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848924
3-(2-hydroxy-5-methylphenyl)-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-pyrazole-5-carboxamide
CID 135785256
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333014
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2060282

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide (CID 18884034) is 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCC4)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XWUXWJLEHJTTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S2/c1-13-7-8-16-18(10-13)31-21(20(16)25)23(30)28-24-19(15-5-2-6-17(15)32-24)22(29)27-12-14-4-3-9-26-11-14/h3-4,7-11H,2,5-6,12H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18884034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).