3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C21H17ClF2N2O2S — CID 112816237

IUPAC3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N(Cc1ccc(F)cc1F)C1CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClF2N2O2S/c22-19-15-3-1-2-4-17(15)29-20(19)21(28)25-10-18(27)26(14-7-8-14)11-12-5-6-13(23)9-16(12)24/h1-6,9,14H,7-8,10-11H2,(H,25,28)
InChIKeyMGAZTFTYKOHQAM-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.75
Rot. Bonds6

About 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 112816237) has the molecular formula C21H17ClF2N2O2S and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID112816237
Molecular FormulaC21H17ClF2N2O2S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N(Cc1ccc(F)cc1F)C1CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H17ClF2N2O2S/c22-19-15-3-1-2-4-17(15)29-20(19)21(28)25-10-18(27)26(14-7-8-14)11-12-5-6-13(23)9-16(12)24/h1-6,9,14H,7-8,10-11H2,(H,25,28)
InChIKeyMGAZTFTYKOHQAM-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 112816240
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24952642
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79286156
3-chloro-N-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 8643446
3-chloro-N-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27795353
2-(butan-2-ylamino)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 60938567
3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097167
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 112816237) is 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(NCC(=O)N(Cc1ccc(F)cc1F)C1CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MGAZTFTYKOHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O2S/c22-19-15-3-1-2-4-17(15)29-20(19)21(28)25-10-18(27)26(14-7-8-14)11-12-5-6-13(23)9-16(12)24/h1-6,9,14H,7-8,10-11H2,(H,25,28).
What are the key properties of 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112816237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).