N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22ClN3O2S — CID 3254099

IUPACN-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCCC2
InChIInChI=1S/C22H22ClN3O2S/c1-28-18-9-8-15(23)11-17(18)26-21(27)20-16-6-2-3-7-19(16)29-22(20)25-13-14-5-4-10-24-12-14/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27)
InChIKeyVXUUYVRPKSPTBH-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.55
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3254099) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3254099
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCCC2
InChIInChI=1S/C22H22ClN3O2S/c1-28-18-9-8-15(23)11-17(18)26-21(27)20-16-6-2-3-7-19(16)29-22(20)25-13-14-5-4-10-24-12-14/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27)
InChIKeyVXUUYVRPKSPTBH-UHFFFAOYSA-N
XLogP5.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(5-chloro-2-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 11838535
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3364511
N-(5-Chloro-2-methoxyphenyl)-6-methyl-2-{[(pyridin-3-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4119742
N-(4-Ethoxyphenyl)-6-methyl-2-[(3-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4255600
N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-b]pyridine-3-carboxamide
CID 86296954
2-[(4-Methoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083188
N-(5-chloro-2-methoxyphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl)propanamide
CID 16018637
N-{6-Tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-YL}pyridine-4-carboxamide
CID 2898563
N-[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 2899236
2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279676

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3254099) is N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VXUUYVRPKSPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-28-18-9-8-15(23)11-17(18)26-21(27)20-16-6-2-3-7-19(16)29-22(20)25-13-14-5-4-10-24-12-14/h4-5,8-12,25H,2-3,6-7,13H2,1H3,(H,26,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3254099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).