N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H24ClN3O2S — CID 5171775

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccn2C)sc2c1CCCC2
InChIInChI=1S/C22H24ClN3O2S/c1-26-11-5-6-15(26)13-24-22-20(16-7-3-4-8-19(16)29-22)21(27)25-17-12-14(23)9-10-18(17)28-2/h5-6,9-12,24H,3-4,7-8,13H2,1-2H3,(H,25,27)
InChIKeyUOLXHLIEINIMSD-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.49
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5171775) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5171775
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccn2C)sc2c1CCCC2
InChIInChI=1S/C22H24ClN3O2S/c1-26-11-5-6-15(26)13-24-22-20(16-7-3-4-8-19(16)29-22)21(27)25-17-12-14(23)9-10-18(17)28-2/h5-6,9-12,24H,3-4,7-8,13H2,1-2H3,(H,25,27)
InChIKeyUOLXHLIEINIMSD-UHFFFAOYSA-N
XLogP5.49
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.49
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

N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991401
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3781162
N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2254537
N-(5-chloro-2-methoxyphenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700740
N-(2,4-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3261635
N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3148525
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
N-(2,5-dimethoxyphenyl)-2-(pyridin-4-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1319170
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5084268
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(4-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 991386

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5171775) is N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccn2C)sc2c1CCCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UOLXHLIEINIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-26-11-5-6-15(26)13-24-22-20(16-7-3-4-8-19(16)29-22)21(27)25-17-12-14(23)9-10-18(17)28-2/h5-6,9-12,24H,3-4,7-8,13H2,1-2H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 5.49, 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-[(1-methylpyrrol-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).