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

C22H23ClN2O2S2 — CID 4650209

IUPACN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCC(C)C2
InChIInChI=1S/C22H23ClN2O2S2/c1-13-5-7-16-19(10-13)29-22(24-12-15-4-3-9-28-15)20(16)21(26)25-17-11-14(23)6-8-18(17)27-2/h3-4,6,8-9,11,13,24H,5,7,10,12H2,1-2H3,(H,25,26)
InChIKeyWFEHVHBOQAKCFD-UHFFFAOYSA-N
MW447.03 g/mol
LogP6.46
Rot. Bonds6

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

N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4650209) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4650209
Molecular FormulaC22H23ClN2O2S2
Molecular Weight447.03 g/mol
Exact Mass446.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCC(C)C2
InChIInChI=1S/C22H23ClN2O2S2/c1-13-5-7-16-19(10-13)29-22(24-12-15-4-3-9-28-15)20(16)21(26)25-17-11-14(23)6-8-18(17)27-2/h3-4,6,8-9,11,13,24H,5,7,10,12H2,1-2H3,(H,25,26)
InChIKeyWFEHVHBOQAKCFD-UHFFFAOYSA-N
XLogP6.46
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 ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4650209) is N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCC(C)C2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WFEHVHBOQAKCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S2/c1-13-5-7-16-19(10-13)29-22(24-12-15-4-3-9-28-15)20(16)21(26)25-17-11-14(23)6-8-18(17)27-2/h3-4,6,8-9,11,13,24H,5,7,10,12H2,1-2H3,(H,25,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 447.03 g/mol, XLogP of 6.46, 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-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).