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

C28H30ClN3O5S2 — CID 70557253

IUPAC1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
SMILESC=CCC1(C(=O)N(CCCC(=O)NS(C)(=O)=O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C28H30ClN3O5S2/c1-3-13-28(14-16-32(28)26(34)23-19-38-24-11-5-4-10-22(23)24)27(35)31(18-20-8-6-9-21(29)17-20)15-7-12-25(33)30-39(2,36)37/h3-6,8-11,17,19H,1,7,12-16,18H2,2H3,(H,30,33)
InChIKeyPWTYXPBGZHTLKU-UHFFFAOYSA-N
MW588.15 g/mol
LogP4.60
Rot. Bonds11

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

1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide (PubChem CID 70557253) has the molecular formula C28H30ClN3O5S2 and a molecular weight of 588.15 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
PubChem CID70557253
Molecular FormulaC28H30ClN3O5S2
Molecular Weight588.15 g/mol
Exact Mass587.13
IUPAC Name1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide
SMILESC=CCC1(C(=O)N(CCCC(=O)NS(C)(=O)=O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C28H30ClN3O5S2/c1-3-13-28(14-16-32(28)26(34)23-19-38-24-11-5-4-10-22(23)24)27(35)31(18-20-8-6-9-21(29)17-20)15-7-12-25(33)30-39(2,36)37/h3-6,8-11,17,19H,1,7,12-16,18H2,2H3,(H,30,33)
InChIKeyPWTYXPBGZHTLKU-UHFFFAOYSA-N
XLogP4.60
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.15
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-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
N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-3-carboxamide
CID 113340648
4-[[1-(1-benzothiophene-3-carbonyl)-1-(3-chlorophenyl)-2-methylazetidin-1-ium-2-carbonyl]amino]butanoic acid
CID 123532262
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(3-chlorophenyl)propanamide
CID 121179489
3-[benzyl(methyl)amino]-N-[(3-chlorophenyl)methyl]propanamide
CID 118607410

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide?
The IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide (CID 70557253) is 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide?
The canonical SMILES for 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide is C=CCC1(C(=O)N(CCCC(=O)NS(C)(=O)=O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide?
The InChIKey is PWTYXPBGZHTLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S2/c1-3-13-28(14-16-32(28)26(34)23-19-38-24-11-5-4-10-22(23)24)27(35)31(18-20-8-6-9-21(29)17-20)15-7-12-25(33)30-39(2,36)37/h3-6,8-11,17,19H,1,7,12-16,18H2,2H3,(H,30,33).
What are the key properties of 1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide?
1-(1-benzothiophene-3-carbonyl)-N-[(3-chlorophenyl)methyl]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide has a molecular weight of 588.15 g/mol, XLogP of 4.60, 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]-N-[4-(methanesulfonamido)-4-oxobutyl]-2-prop-2-enylazetidine-2-carboxamide is sourced from PubChem (CID 70557253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).