1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide

C32H31ClFN3O5S2 — CID 70557232

IUPAC1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccc(F)cc2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C32H31ClFN3O5S2/c1-44(41,42)35-29(38)10-5-16-36(20-23-6-4-7-24(33)18-23)31(40)32(19-22-11-13-25(34)14-12-22)15-17-37(32)30(39)27-21-43-28-9-3-2-8-26(27)28/h2-4,6-9,11-14,18,21H,5,10,15-17,19-20H2,1H3,(H,35,38)
InChIKeyKOYZSVMAHCKGBU-UHFFFAOYSA-N
MW656.20 g/mol
LogP5.41
Rot. Bonds11

About 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide

1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide (PubChem CID 70557232) has the molecular formula C32H31ClFN3O5S2 and a molecular weight of 656.20 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide
PubChem CID70557232
Molecular FormulaC32H31ClFN3O5S2
Molecular Weight656.20 g/mol
Exact Mass655.14
IUPAC Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccc(F)cc2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C32H31ClFN3O5S2/c1-44(41,42)35-29(38)10-5-16-36(20-23-6-4-7-24(33)18-23)31(40)32(19-22-11-13-25(34)14-12-22)15-17-37(32)30(39)27-21-43-28-9-3-2-8-26(27)28/h2-4,6-9,11-14,18,21H,5,10,15-17,19-20H2,1H3,(H,35,38)
InChIKeyKOYZSVMAHCKGBU-UHFFFAOYSA-N
XLogP5.41
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
CID 70557253
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
CID 159112834
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70556493
ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
CID 174706426
4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70557757
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
2-[(4-acetylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(3-chlorophenyl)methyl]acetamide
CID 4789133
N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319307
3-[benzyl(methyl)amino]-N-[(3-chlorophenyl)methyl]propanamide
CID 118607410
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133219709

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide?
The IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide (CID 70557232) is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide?
The canonical SMILES for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide is CS(=O)(=O)NC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccc(F)cc2)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide?
The InChIKey is KOYZSVMAHCKGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O5S2/c1-44(41,42)35-29(38)10-5-16-36(20-23-6-4-7-24(33)18-23)31(40)32(19-22-11-13-25(34)14-12-22)15-17-37(32)30(39)27-21-43-28-9-3-2-8-26(27)28/h2-4,6-9,11-14,18,21H,5,10,15-17,19-20H2,1H3,(H,35,38).
What are the key properties of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide?
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide has a molecular weight of 656.20 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide is sourced from PubChem (CID 70557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).