(4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

C28H25FN4O2S2 — CID 44594608

About (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

(4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (PubChem CID 44594608) has the molecular formula C28H25FN4O2S2 and a molecular weight of 532.67 g/mol. Its IUPAC name is (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
• PubChem CID: 44594608
• Molecular Formula: C28H25FN4O2S2
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.14
• IUPAC Name: (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
• SMILES: C[C@]1(C(=O)Nc2nncs2)Cc2sc(-c3ccc(C(=O)N4CC[C@@H](F)C4)cc3)cc2[C@H]1c1ccccc1
• InChI: InChI=1S/C28H25FN4O2S2/c1-28(26(35)31-27-32-30-16-36-27)14-23-21(24(28)18-5-3-2-4-6-18)13-22(37-23)17-7-9-19(10-8-17)25(34)33-12-11-20(29)15-33/h2-10,13,16,20,24H,11-12,14-15H2,1H3,(H,31,32,35)/t20-,24-,28+/m1/s1
• InChIKey: XRTPSVSZMHOQOT-GDRRSRKRSA-N
• XLogP: 5.78
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The IUPAC name of (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (CID 44594608) is (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.

What is the SMILES notation for (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The canonical SMILES for (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is C[C@]1(C(=O)Nc2nncs2)Cc2sc(-c3ccc(C(=O)N4CC[C@@H](F)C4)cc3)cc2[C@H]1c1ccccc1.

What is the InChIKey of (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The InChIKey is XRTPSVSZMHOQOT-GDRRSRKRSA-N. The full InChI is InChI=1S/C28H25FN4O2S2/c1-28(26(35)31-27-32-30-16-36-27)14-23-21(24(28)18-5-3-2-4-6-18)13-22(37-23)17-7-9-19(10-8-17)25(34)33-12-11-20(29)15-33/h2-10,13,16,20,24H,11-12,14-15H2,1H3,(H,31,32,35)/t20-,24-,28+/m1/s1.

What are the key properties of (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

(4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is sourced from PubChem (CID 44594608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).