4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid

C24H23ClN2O4S — CID 70557795

IUPAC4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29)
InChIKeyIGSRQBXJHSABCD-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.06
Rot. Bonds7

About 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid

4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid (PubChem CID 70557795) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid
PubChem CID70557795
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29)
InChIKeyIGSRQBXJHSABCD-UHFFFAOYSA-N
XLogP5.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid?
The IUPAC name of 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid (CID 70557795) is 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid.
What is the SMILES notation for 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid?
The canonical SMILES for 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid is CC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid?
The InChIKey is IGSRQBXJHSABCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29).
What are the key properties of 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid?
4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid has a molecular weight of 470.98 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-4-chloroanilino)butanoic acid is sourced from PubChem (CID 70557795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).