N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H24N2O3S — CID 1047277

IUPACN-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H24N2O3S/c1-29-18-13-11-17(12-14-18)25-23(28)22-19-9-5-6-10-20(19)30-24(22)26-21(27)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,28)(H,26,27)
InChIKeyIOWHGWVFMQZSTL-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.07
Rot. Bonds6

About N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1047277) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1047277
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H24N2O3S/c1-29-18-13-11-17(12-14-18)25-23(28)22-19-9-5-6-10-20(19)30-24(22)26-21(27)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,28)(H,26,27)
InChIKeyIOWHGWVFMQZSTL-UHFFFAOYSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1047277) is N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IOWHGWVFMQZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-29-18-13-11-17(12-14-18)25-23(28)22-19-9-5-6-10-20(19)30-24(22)26-21(27)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1047277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).