1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide

C33H32ClFN2O5S2 — CID 159112834

IUPAC1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
SMILESCS(=O)(=O)CC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccccc2F)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C33H32ClFN2O5S2/c1-44(41,42)22-26(38)11-7-16-36(20-23-8-6-10-25(34)18-23)32(40)33(19-24-9-2-4-13-29(24)35)15-17-37(33)31(39)28-21-43-30-14-5-3-12-27(28)30/h2-6,8-10,12-14,18,21H,7,11,15-17,19-20,22H2,1H3
InChIKeyKESDTVVFJAXSBS-UHFFFAOYSA-N
MW655.21 g/mol
LogP5.94
Rot. Bonds12

About 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide

1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide (PubChem CID 159112834) has the molecular formula C33H32ClFN2O5S2 and a molecular weight of 655.21 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
PubChem CID159112834
Molecular FormulaC33H32ClFN2O5S2
Molecular Weight655.21 g/mol
Exact Mass654.14
IUPAC Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide
SMILESCS(=O)(=O)CC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccccc2F)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C33H32ClFN2O5S2/c1-44(41,42)22-26(38)11-7-16-36(20-23-8-6-10-25(34)18-23)32(40)33(19-24-9-2-4-13-29(24)35)15-17-37(33)31(39)28-21-43-30-14-5-3-12-27(28)30/h2-6,8-10,12-14,18,21H,7,11,15-17,19-20,22H2,1H3
InChIKeyKESDTVVFJAXSBS-UHFFFAOYSA-N
XLogP5.94
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.21
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]azetidine-2-carboxamide
CID 70557232
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
CID 70557253
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-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70557757
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201467
N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133256525
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100629023
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171878

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide?
The IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide (CID 159112834) is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide?
The canonical SMILES for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide is CS(=O)(=O)CC(=O)CCCN(Cc1cccc(Cl)c1)C(=O)C1(Cc2ccccc2F)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide?
The InChIKey is KESDTVVFJAXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN2O5S2/c1-44(41,42)22-26(38)11-7-16-36(20-23-8-6-10-25(34)18-23)32(40)33(19-24-9-2-4-13-29(24)35)15-17-37(33)31(39)28-21-43-30-14-5-3-12-27(28)30/h2-6,8-10,12-14,18,21H,7,11,15-17,19-20,22H2,1H3.
What are the key properties of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide?
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide has a molecular weight of 655.21 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 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-[(2-fluorophenyl)methyl]-N-(5-methylsulfonyl-4-oxopentyl)azetidine-2-carboxamide is sourced from PubChem (CID 159112834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).