2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C23H27ClN2O4S — CID 130398937

About 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398937) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130398937
• Molecular Formula: C23H27ClN2O4S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CO[C@@H]1CCN(C(=O)Nc2ccc(Cl)cc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
• InChI: InChI=1S/C23H27ClN2O4S/c1-23(2)8-6-18-16(11-23)19(21(27)28)20(31-18)15-10-13(24)4-5-17(15)25-22(29)26-9-7-14(12-26)30-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,25,29)(H,27,28)/t14-/m1/s1
• InChIKey: KWINXHABXZGUSC-CQSZACIVSA-N
• XLogP: 5.53
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398937) is 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CO[C@@H]1CCN(C(=O)Nc2ccc(Cl)cc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.

What is the InChIKey of 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is KWINXHABXZGUSC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-23(2)8-6-18-16(11-23)19(21(27)28)20(31-18)15-10-13(24)4-5-17(15)25-22(29)26-9-7-14(12-26)30-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,25,29)(H,27,28)/t14-/m1/s1.

What are the key properties of 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 463.00 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[(3R)-3-methoxypyrrolidine-1-carbonyl]amino]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).