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

C22H23ClN2O2S2 — CID 3364516

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCC2
InChIInChI=1S/C22H23ClN2O2S2/c1-13-9-10-28-19(13)12-24-22-20(15-5-3-4-6-18(15)29-22)21(26)25-16-11-14(23)7-8-17(16)27-2/h7-11,24H,3-6,12H2,1-2H3,(H,25,26)
InChIKeyCARFOZSNCIVRDD-UHFFFAOYSA-N
MW447.03 g/mol
LogP6.52
Rot. Bonds6

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

N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3364516) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3364516
Molecular FormulaC22H23ClN2O2S2
Molecular Weight447.03 g/mol
Exact Mass446.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCC2
InChIInChI=1S/C22H23ClN2O2S2/c1-13-9-10-28-19(13)12-24-22-20(15-5-3-4-6-18(15)29-22)21(26)25-16-11-14(23)7-8-17(16)27-2/h7-11,24H,3-6,12H2,1-2H3,(H,25,26)
InChIKeyCARFOZSNCIVRDD-UHFFFAOYSA-N
XLogP6.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 56.52
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-{[(5-methylfuran-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 5050508
2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1284316
N-(4-methoxyphenyl)-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1350745
N-(2-ethoxyphenyl)-2-[(2-thienylmethyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2254642
N-(2,5-dimethoxyphenyl)-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2916654
N-(2-ethoxyphenyl)-6-methyl-2-[(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3359427
ethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2-[(thiophen-2-ylmethyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 3359542
2-{[2-(4-chlorophenoxy)propanoyl]amino}-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3850246
N-(3-chlorophenyl)-2-{[(4-methoxyphenyl)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4331005
N-(2,4-Dimethoxyphenyl)-2-{[(thiophen-2-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4415806
N-(2-ethoxyphenyl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4452015
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4650209

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3364516) is N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CARFOZSNCIVRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S2/c1-13-9-10-28-19(13)12-24-22-20(15-5-3-4-6-18(15)29-22)21(26)25-16-11-14(23)7-8-17(16)27-2/h7-11,24H,3-6,12H2,1-2H3,(H,25,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 447.03 g/mol, XLogP of 6.52, 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-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).