N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C24H23ClN2O2S — CID 3119681

IUPACN-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C24H23ClN2O2S/c25-17-10-7-11-18(15-17)26-23(29)22-19-12-5-2-6-13-20(19)30-24(22)27-21(28)14-16-8-3-1-4-9-16/h1,3-4,7-11,15H,2,5-6,12-14H2,(H,26,29)(H,27,28)
InChIKeyPIHCEHDTDLRIMK-UHFFFAOYSA-N
MW438.98 g/mol
LogP6.10
Rot. Bonds5

About N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3119681) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3119681
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC NameN-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C24H23ClN2O2S/c25-17-10-7-11-18(15-17)26-23(29)22-19-12-5-2-6-13-20(19)30-24(22)27-21(28)14-16-8-3-1-4-9-16/h1,3-4,7-11,15H,2,5-6,12-14H2,(H,26,29)(H,27,28)
InChIKeyPIHCEHDTDLRIMK-UHFFFAOYSA-N
XLogP6.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3119681) is N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2.
What is the InChIKey of N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is PIHCEHDTDLRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c25-17-10-7-11-18(15-17)26-23(29)22-19-12-5-2-6-13-20(19)30-24(22)27-21(28)14-16-8-3-1-4-9-16/h1,3-4,7-11,15H,2,5-6,12-14H2,(H,26,29)(H,27,28).
What are the key properties of N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3119681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).