[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C19H15ClF2N2O3S — CID 4540143

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 4540143) has the molecular formula C19H15ClF2N2O3S and a molecular weight of 424.86 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
• PubChem CID: 4540143
• Molecular Formula: C19H15ClF2N2O3S
• Molecular Weight: 424.86 g/mol
• Exact Mass: 424.05
• IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
• SMILES: CC1CCc2c(sc(NC(=O)COC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1
• InChI: InChI=1S/C19H15ClF2N2O3S/c1-9-2-3-10-12(7-23)18(28-16(10)4-9)24-17(25)8-27-19(26)11-5-14(21)15(22)6-13(11)20/h5-6,9H,2-4,8H2,1H3,(H,24,25)
• InChIKey: QVANZRGFPDRJKH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.86
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?

The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 4540143) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?

The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CC1CCc2c(sc(NC(=O)COC(=O)c3cc(F)c(F)cc3Cl)c2C#N)C1.

What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?

The InChIKey is QVANZRGFPDRJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3S/c1-9-2-3-10-12(7-23)18(28-16(10)4-9)24-17(25)8-27-19(26)11-5-14(21)15(22)6-13(11)20/h5-6,9H,2-4,8H2,1H3,(H,24,25).

What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 424.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 4540143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).