cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid

C17H19NO4S — CID 120676461

About cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120676461) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
• PubChem CID: 120676461
• Molecular Formula: C17H19NO4S
• Molecular Weight: 333.41 g/mol
• Exact Mass: 333.10
• IUPAC Name: cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
• SMILES: COc1ccc2sc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)c(C)c2c1
• InChI: InChI=1S/C17H19NO4S/c1-9-13-8-12(22-2)5-6-14(13)23-15(9)16(19)18-11-4-3-10(7-11)17(20)21/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
• InChIKey: MMGSEAPLVMIAKR-WDEREUQCSA-N
• XLogP: 3.20
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120676461) is cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid is COc1ccc2sc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)c(C)c2c1.

What is the InChIKey of cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid?

The InChIKey is MMGSEAPLVMIAKR-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-9-13-8-12(22-2)5-6-14(13)23-15(9)16(19)18-11-4-3-10(7-11)17(20)21/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).