N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

C17H14ClNOS — CID 744640

IUPACN-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3ccccc3)sc2c1
InChIInChI=1S/C17H14ClNOS/c1-11-7-8-13-14(9-11)21-16(15(13)18)17(20)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyFXEKOOXMPRVKBX-UHFFFAOYSA-N
MW315.82 g/mol
LogP4.79
Rot. Bonds3

About N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 744640) has the molecular formula C17H14ClNOS and a molecular weight of 315.82 g/mol. Its IUPAC name is N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID744640
Molecular FormulaC17H14ClNOS
Molecular Weight315.82 g/mol
Exact Mass315.05
IUPAC NameN-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3ccccc3)sc2c1
InChIInChI=1S/C17H14ClNOS/c1-11-7-8-13-14(9-11)21-16(15(13)18)17(20)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyFXEKOOXMPRVKBX-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
6-(benzamidomethyl)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 11359309
N-hydroxy-6-((2-phenylacetamido)methyl)benzo[b]thiophene-2-carboxamide
CID 11772176
6-((benzylamino)methyl)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 44440689
N-hydroxy-6-((phenethylamino)methyl)benzo[b]thiophene-2-carboxamide
CID 44440692
6-N-benzyl-2-N-hydroxy-1-benzothiophene-2,6-dicarboxamide
CID 44457031
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
CID 874448

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 744640) is N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCc3ccccc3)sc2c1.
What is the InChIKey of N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is FXEKOOXMPRVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c1-11-7-8-13-14(9-11)21-16(15(13)18)17(20)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 315.82 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).