(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H31F3N2O2S2 — CID 167614891

About (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167614891) has the molecular formula C28H31F3N2O2S2 and a molecular weight of 548.70 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167614891
• Molecular Formula: C28H31F3N2O2S2
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.18
• IUPAC Name: (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1nc(C(F)(F)F)ccc1CC(=S)C[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C28H31F3N2O2S2/c1-15-19(7-9-25(33-15)28(29,30)31)12-20(36)10-17-4-8-23-21(11-17)26(27(35)32-14-16-2-3-16)24(37-23)13-22(34)18-5-6-18/h7,9,16-18H,2-6,8,10-14H2,1H3,(H,32,35)/t17-/m1/s1
• InChIKey: LPGVFMOPJLKZNW-QGZVFWFLSA-N
• XLogP: 6.24
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167614891) is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(C(F)(F)F)ccc1CC(=S)C[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LPGVFMOPJLKZNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31F3N2O2S2/c1-15-19(7-9-25(33-15)28(29,30)31)12-20(36)10-17-4-8-23-21(11-17)26(27(35)32-14-16-2-3-16)24(37-23)13-22(34)18-5-6-18/h7,9,16-18H,2-6,8,10-14H2,1H3,(H,32,35)/t17-/m1/s1.

What are the key properties of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 548.70 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167614891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).