N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

C29H28FNOS — CID 143669819

IUPACN-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(Cc2cc(-c3ccccc3)ccc2F)C2CCCCC2)sc2ccccc12
InChIInChI=1S/C29H28FNOS/c1-20-25-14-8-9-15-27(25)33-28(20)29(32)31(24-12-6-3-7-13-24)19-23-18-22(16-17-26(23)30)21-10-4-2-5-11-21/h2,4-5,8-11,14-18,24H,3,6-7,12-13,19H2,1H3
InChIKeyACMRWDUEJRAOQA-UHFFFAOYSA-N
MW457.61 g/mol
LogP7.99
Rot. Bonds5

About N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 143669819) has the molecular formula C29H28FNOS and a molecular weight of 457.61 g/mol. Its IUPAC name is N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID143669819
Molecular FormulaC29H28FNOS
Molecular Weight457.61 g/mol
Exact Mass457.19
IUPAC NameN-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(Cc2cc(-c3ccccc3)ccc2F)C2CCCCC2)sc2ccccc12
InChIInChI=1S/C29H28FNOS/c1-20-25-14-8-9-15-27(25)33-28(20)29(32)31(24-12-6-3-7-13-24)19-23-18-22(16-17-26(23)30)21-10-4-2-5-11-21/h2,4-5,8-11,14-18,24H,3,6-7,12-13,19H2,1H3
InChIKeyACMRWDUEJRAOQA-UHFFFAOYSA-N
XLogP7.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 143669819) is N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N(Cc2cc(-c3ccccc3)ccc2F)C2CCCCC2)sc2ccccc12.
What is the InChIKey of N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ACMRWDUEJRAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNOS/c1-20-25-14-8-9-15-27(25)33-28(20)29(32)31(24-12-6-3-7-13-24)19-23-18-22(16-17-26(23)30)21-10-4-2-5-11-21/h2,4-5,8-11,14-18,24H,3,6-7,12-13,19H2,1H3.
What are the key properties of N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 457.61 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).