4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid

C26H27ClN2O4S — CID 174706426

IUPAC4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCC(=O)O)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C26H27ClN2O4S/c1-17(18-9-11-19(27)12-10-18)28(14-5-8-23(30)31)25(33)26(2)13-15-29(26)24(32)21-16-34-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,16-17H,5,8,13-15H2,1-2H3,(H,30,31)/t17?,26-/m1/s1
InChIKeyCLMWLUPFFQUOMK-XJCVEMOTSA-N
MW499.03 g/mol
LogP5.61
Rot. Bonds8

About 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid

4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid (PubChem CID 174706426) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
PubChem CID174706426
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCC(=O)O)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C26H27ClN2O4S/c1-17(18-9-11-19(27)12-10-18)28(14-5-8-23(30)31)25(33)26(2)13-15-29(26)24(32)21-16-34-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,16-17H,5,8,13-15H2,1-2H3,(H,30,31)/t17?,26-/m1/s1
InChIKeyCLMWLUPFFQUOMK-XJCVEMOTSA-N
XLogP5.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid with MolForge

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Related Compounds

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
N-(3-chloropropyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 63390906
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
N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
6-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid
CID 174706420
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
CID 3046056
4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
CID 70556489
ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70556804
1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid (CID 174706426) is 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid is CC(c1ccc(Cl)cc1)N(CCCC(=O)O)C(=O)[C@@]1(C)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid?
The InChIKey is CLMWLUPFFQUOMK-XJCVEMOTSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-17(18-9-11-19(27)12-10-18)28(14-5-8-23(30)31)25(33)26(2)13-15-29(26)24(32)21-16-34-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,16-17H,5,8,13-15H2,1-2H3,(H,30,31)/t17?,26-/m1/s1.
What are the key properties of 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid?
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid has a molecular weight of 499.03 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 174706426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).