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

C23H21ClN2O2S — CID 3119666

IUPACN-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C23H21ClN2O2S/c24-16-10-12-17(13-11-16)25-22(28)21-18-8-4-5-9-19(18)29-23(21)26-20(27)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,25,28)(H,26,27)
InChIKeyRTPYAYZJNPZZRF-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.71
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3119666) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3119666
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C23H21ClN2O2S/c24-16-10-12-17(13-11-16)25-22(28)21-18-8-4-5-9-19(18)29-23(21)26-20(27)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,25,28)(H,26,27)
InChIKeyRTPYAYZJNPZZRF-UHFFFAOYSA-N
XLogP5.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3119666) is N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RTPYAYZJNPZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c24-16-10-12-17(13-11-16)25-22(28)21-18-8-4-5-9-19(18)29-23(21)26-20(27)14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,25,28)(H,26,27).
What are the key properties of N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3119666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).