[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C20H14F6N2O3S — CID 16526013

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16526013) has the molecular formula C20H14F6N2O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
• PubChem CID: 16526013
• Molecular Formula: C20H14F6N2O3S
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.06
• IUPAC Name: [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
• SMILES: N#Cc1c(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CCCC2
• InChI: InChI=1S/C20H14F6N2O3S/c21-19(22,23)11-5-10(6-12(7-11)20(24,25)26)18(30)31-9-16(29)28-17-14(8-27)13-3-1-2-4-15(13)32-17/h5-7H,1-4,9H2,(H,28,29)
• InChIKey: URVBKXXSPNKXMB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16526013) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

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

The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is N#Cc1c(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CCCC2.

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

The InChIKey is URVBKXXSPNKXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O3S/c21-19(22,23)11-5-10(6-12(7-11)20(24,25)26)18(30)31-9-16(29)28-17-14(8-27)13-3-1-2-4-15(13)32-17/h5-7H,1-4,9H2,(H,28,29).

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 476.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16526013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).