3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H16ClFN2O2S — CID 29304330

IUPAC3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)ccc1F
InChIInChI=1S/C19H16ClFN2O2S/c1-11-8-12(6-7-14(11)21)9-22-16(24)10-23-19(25)18-17(20)13-4-2-3-5-15(13)26-18/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyQXGWWRPYXAXDHY-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.05
Rot. Bonds5

About 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 29304330) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID29304330
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)ccc1F
InChIInChI=1S/C19H16ClFN2O2S/c1-11-8-12(6-7-14(11)21)9-22-16(24)10-23-19(25)18-17(20)13-4-2-3-5-15(13)26-18/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyQXGWWRPYXAXDHY-UHFFFAOYSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9303925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 8643446
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9120055
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
2-(3-chloro-2-methylanilino)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 29451919
3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516
3-chloro-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9472674

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 29304330) is 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1cc(CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)ccc1F.
What is the InChIKey of 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QXGWWRPYXAXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-11-8-12(6-7-14(11)21)9-22-16(24)10-23-19(25)18-17(20)13-4-2-3-5-15(13)26-18/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29304330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).