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

C26H27ClN2O4S — CID 70557843

IUPAC4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C26H27ClN2O4S/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,32)
InChIKeyTYKKHMYHGUEWSL-UHFFFAOYSA-N
MW499.03 g/mol
LogP4.98
Rot. Bonds9

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

4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid (PubChem CID 70557843) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
PubChem CID70557843
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C26H27ClN2O4S/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,32)
InChIKeyTYKKHMYHGUEWSL-UHFFFAOYSA-N
XLogP4.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid (CID 70557843) is 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The InChIKey is TYKKHMYHGUEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,32).
What are the key properties of 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid has a molecular weight of 499.03 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 70557843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).