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

C24H23ClN2O4S — CID 70556713

IUPAC2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C24H23ClN2O4S/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30)
InChIKeyGPRCRPLFNXQBLW-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.20
Rot. Bonds7

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

2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 70556713) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
PubChem CID70556713
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C24H23ClN2O4S/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30)
InChIKeyGPRCRPLFNXQBLW-UHFFFAOYSA-N
XLogP4.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid with MolForge

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Related Compounds

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CID 70557810
CID 70557843
CID 70557843
CID 70557930
CID 70557930
CID 70558485
CID 70558485
CID 70559113
CID 70559113
CID 70559604
CID 70559604
CID 89900327
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CID 89900347
CID 89900347

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid (CID 70556713) is 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid is CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is GPRCRPLFNXQBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30).
What are the key properties of 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid?
2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 470.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 70556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).