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

C23H24ClN3O2S — CID 4119742

IUPACN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24ClN3O2S/c1-14-5-7-17-20(10-14)30-23(26-13-15-4-3-9-25-12-15)21(17)22(28)27-18-11-16(24)6-8-19(18)29-2/h3-4,6,8-9,11-12,14,26H,5,7,10,13H2,1-2H3,(H,27,28)
InChIKeyNVDFKQLULUJTAD-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.79
Rot. Bonds6

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

N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4119742) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4119742
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC(C)C2
InChIInChI=1S/C23H24ClN3O2S/c1-14-5-7-17-20(10-14)30-23(26-13-15-4-3-9-25-12-15)21(17)22(28)27-18-11-16(24)6-8-19(18)29-2/h3-4,6,8-9,11-12,14,26H,5,7,10,13H2,1-2H3,(H,27,28)
InChIKeyNVDFKQLULUJTAD-UHFFFAOYSA-N
XLogP5.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.79
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-(4-Ethoxyphenyl)-6-methyl-2-[(3-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4255600
N-{6-Tert-butyl-3-[(4-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-YL}pyridine-4-carboxamide
CID 4465270
N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-b]pyridine-3-carboxamide
CID 86296954
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
N-(5-Chloro-2-methoxyphenyl)-2-{[(pyridin-3-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3254099
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)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4119742) is N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC(C)C2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NVDFKQLULUJTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-14-5-7-17-20(10-14)30-23(26-13-15-4-3-9-25-12-15)21(17)22(28)27-18-11-16(24)6-8-19(18)29-2/h3-4,6,8-9,11-12,14,26H,5,7,10,13H2,1-2H3,(H,27,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.79, 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)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4119742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).