2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H20ClN3O2S — CID 1033202

IUPAC2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c23-16-9-7-15(8-10-16)20(27)26-22-19(17-5-1-2-6-18(17)29-22)21(28)25-13-14-4-3-11-24-12-14/h3-4,7-12H,1-2,5-6,13H2,(H,25,28)(H,26,27)
InChIKeyJJMGAJPKXFFQNU-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.86
Rot. Bonds5

About 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1033202) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1033202
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O2S/c23-16-9-7-15(8-10-16)20(27)26-22-19(17-5-1-2-6-18(17)29-22)21(28)25-13-14-4-3-11-24-12-14/h3-4,7-12H,1-2,5-6,13H2,(H,25,28)(H,26,27)
InChIKeyJJMGAJPKXFFQNU-UHFFFAOYSA-N
XLogP4.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
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
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333014
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
2-[(3,5-dichloro-4-pentoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848843
2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 843554
2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848924
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
N-[3-(pyridin-2-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171346498

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1033202) is 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JJMGAJPKXFFQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c23-16-9-7-15(8-10-16)20(27)26-22-19(17-5-1-2-6-18(17)29-22)21(28)25-13-14-4-3-11-24-12-14/h3-4,7-12H,1-2,5-6,13H2,(H,25,28)(H,26,27).
What are the key properties of 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 425.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).