4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid

C51H40F6N4O6S2 — CID 158758183

About 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 158758183) has the molecular formula C51H40F6N4O6S2 and a molecular weight of 983.02 g/mol. Its IUPAC name is 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 158758183
• Molecular Formula: C51H40F6N4O6S2
• Molecular Weight: 983.02 g/mol
• Exact Mass: 982.23
• IUPAC Name: 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: Cc1sc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.O=C(O)c1ccc(C2(NC(=O)c3csc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
• InChI: InChI=1S/C26H21F3N2O3S.C25H19F3N2O3S/c1-15-21(23(32)30-25(11-12-25)18-8-4-17(5-9-18)24(33)34)22-20(35-15)10-13-31(22)14-16-2-6-19(7-3-16)26(27,28)29;26-25(27,28)18-5-1-15(2-6-18)13-30-12-9-20-21(30)19(14-34-20)22(31)29-24(10-11-24)17-7-3-16(4-8-17)23(32)33/h2-10,13H,11-12,14H2,1H3,(H,30,32)(H,33,34);1-9,12,14H,10-11,13H2,(H,29,31)(H,32,33)
• InChIKey: IOIKFRIXGDJCET-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 142.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.02
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 158758183) is 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid is Cc1sc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.O=C(O)c1ccc(C2(NC(=O)c3csc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.

What is the InChIKey of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is IOIKFRIXGDJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S.C25H19F3N2O3S/c1-15-21(23(32)30-25(11-12-25)18-8-4-17(5-9-18)24(33)34)22-20(35-15)10-13-31(22)14-16-2-6-19(7-3-16)26(27,28)29;26-25(27,28)18-5-1-15(2-6-18)13-30-12-9-20-21(30)19(14-34-20)22(31)29-24(10-11-24)17-7-3-16(4-8-17)23(32)33/h2-10,13H,11-12,14H2,1H3,(H,30,32)(H,33,34);1-9,12,14H,10-11,13H2,(H,29,31)(H,32,33).

What are the key properties of 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 983.02 g/mol, XLogP of 12.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 158758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).