3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid

C25H25ClN2O4S — CID 70558485

IUPAC3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid
SMILESCC1(C(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C25H25ClN2O4S/c1-25(24(32)27(12-10-23(30)31)15-17-6-8-19(26)9-7-17)11-13-28(25)22(29)14-18-16-33-21-5-3-2-4-20(18)21/h2-9,16H,10-15H2,1H3,(H,30,31)
InChIKeyYBLCYMJXQBVYRQ-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.59
Rot. Bonds8

About 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid

3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 70558485) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid
PubChem CID70558485
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid
SMILESCC1(C(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C25H25ClN2O4S/c1-25(24(32)27(12-10-23(30)31)15-17-6-8-19(26)9-7-17)11-13-28(25)22(29)14-18-16-33-21-5-3-2-4-20(18)21/h2-9,16H,10-15H2,1H3,(H,30,31)
InChIKeyYBLCYMJXQBVYRQ-UHFFFAOYSA-N
XLogP4.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid (CID 70558485) is 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid is CC1(C(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is YBLCYMJXQBVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-25(24(32)27(12-10-23(30)31)15-17-6-8-19(26)9-7-17)11-13-28(25)22(29)14-18-16-33-21-5-3-2-4-20(18)21/h2-9,16H,10-15H2,1H3,(H,30,31).
What are the key properties of 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid?
3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 485.01 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 70558485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).