3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C21H15ClN2OS — CID 70919645

IUPAC3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(-c2cccnc2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClN2OS/c22-19-17-8-1-2-9-18(17)26-20(19)21(25)24-12-14-5-3-6-15(11-14)16-7-4-10-23-13-16/h1-11,13H,12H2,(H,24,25)
InChIKeyCPKDZAKPEPBITD-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.55
Rot. Bonds4

About 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 70919645) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID70919645
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(-c2cccnc2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H15ClN2OS/c22-19-17-8-1-2-9-18(17)26-20(19)21(25)24-12-14-5-3-6-15(11-14)16-7-4-10-23-13-16/h1-11,13H,12H2,(H,24,25)
InChIKeyCPKDZAKPEPBITD-UHFFFAOYSA-N
XLogP5.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-4-carboxamide
CID 70978537
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55568697
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-amino-N-(pyridin-3-ylmethyl)thieno[2,3-c]pyridine-2-carboxamide
CID 114289134
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
N-[(3-fluorophenyl)methyl]-6-pyridin-3-ylpyridine-3-carboxamide
CID 71841647

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 70919645) is 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1cccc(-c2cccnc2)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CPKDZAKPEPBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c22-19-17-8-1-2-9-18(17)26-20(19)21(25)24-12-14-5-3-6-15(11-14)16-7-4-10-23-13-16/h1-11,13H,12H2,(H,24,25).
What are the key properties of 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70919645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).