N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide

C17H14ClNO2S — CID 50846024

IUPACN-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H14ClNO2S/c1-21-15-13-9-12(18)7-8-14(13)22-16(15)17(20)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20)
InChIKeyKPLSRCNVUSIVSI-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.49
Rot. Bonds4

About N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide

N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 50846024) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
PubChem CID50846024
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC NameN-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H14ClNO2S/c1-21-15-13-9-12(18)7-8-14(13)22-16(15)17(20)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20)
InChIKeyKPLSRCNVUSIVSI-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(2-ethoxyphenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845732
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 50845703
N-benzyl-5-chloro-N-ethyl-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845793
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
5-chloro-N-[(1R)-1-(4-ethylphenyl)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 95058282
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
5-chloro-3-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 95058276
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide (CID 50846024) is N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide is COc1c(C(=O)NCc2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is KPLSRCNVUSIVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-21-15-13-9-12(18)7-8-14(13)22-16(15)17(20)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide?
N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 331.82 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50846024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).