4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

C27H27N3O4S — CID 70564643

IUPAC4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32)
InChIKeyHMYAHZHPXKUDGN-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.88
Rot. Bonds8

About 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid (PubChem CID 70564643) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
PubChem CID70564643
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32)
InChIKeyHMYAHZHPXKUDGN-UHFFFAOYSA-N
XLogP4.88
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The IUPAC name of 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid (CID 70564643) is 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
The InChIKey is HMYAHZHPXKUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32).
What are the key properties of 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid?
4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid has a molecular weight of 489.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 70564643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).