2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid

C18H22N2O3S — CID 53270343

About 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid

2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 53270343) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 53270343
• Molecular Formula: C18H22N2O3S
• Molecular Weight: 346.45 g/mol
• Exact Mass: 346.14
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)C3CC3C(=O)O)c2C#N)C1
• InChI: InChI=1S/C18H22N2O3S/c1-18(2,3)9-4-5-10-13(8-19)16(24-14(10)6-9)20-15(21)11-7-12(11)17(22)23/h9,11-12H,4-7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: IQDZTIBKTUPFCA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 53270343) is 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC(C)(C)C1CCc2c(sc(NC(=O)C3CC3C(=O)O)c2C#N)C1.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is IQDZTIBKTUPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-18(2,3)9-4-5-10-13(8-19)16(24-14(10)6-9)20-15(21)11-7-12(11)17(22)23/h9,11-12H,4-7H2,1-3H3,(H,20,21)(H,22,23).

What are the key properties of 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid?

2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 53270343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).