propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H22ClF4N3O4S — CID 19468264

About propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19468264) has the molecular formula C23H22ClF4N3O4S and a molecular weight of 547.96 g/mol. Its IUPAC name is propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19468264
• Molecular Formula: C23H22ClF4N3O4S
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.10
• IUPAC Name: propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)sc2c1CCCC2
• InChI: InChI=1S/C23H22ClF4N3O4S/c1-2-9-34-23(33)15-12-5-3-4-6-14(12)36-22(15)29-21(32)13-8-7-11(35-13)10-31-18(20(27)28)16(24)17(30-31)19(25)26/h7-8,19-20H,2-6,9-10H2,1H3,(H,29,32)
• InChIKey: QVELBRZRWGBRDZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19468264) is propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)sc2c1CCCC2.

What is the InChIKey of propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QVELBRZRWGBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O4S/c1-2-9-34-23(33)15-12-5-3-4-6-14(12)36-22(15)29-21(32)13-8-7-11(35-13)10-31-18(20(27)28)16(24)17(30-31)19(25)26/h7-8,19-20H,2-6,9-10H2,1H3,(H,29,32).

What are the key properties of propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.96 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19468264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).