ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24BrF3N4O4S — CID 136836715

About ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 136836715) has the molecular formula C24H24BrF3N4O4S and a molecular weight of 601.45 g/mol. Its IUPAC name is ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 136836715
• Molecular Formula: C24H24BrF3N4O4S
• Molecular Weight: 601.45 g/mol
• Exact Mass: 600.07
• IUPAC Name: ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2nn3c(c2Br)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C24H24BrF3N4O4S/c1-3-35-23(34)17-12-7-6-11(2)9-15(12)37-22(17)30-21(33)19-18(25)20-29-13(14-5-4-8-36-14)10-16(24(26,27)28)32(20)31-19/h4-5,8,11,13,16,29H,3,6-7,9-10H2,1-2H3,(H,30,33)/t11-,13-,16-/m0/s1
• InChIKey: WRXGEFBYNMPNQC-RBOXIYTFSA-N
• XLogP: 6.51
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.45
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 136836715) is ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nn3c(c2Br)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WRXGEFBYNMPNQC-RBOXIYTFSA-N. The full InChI is InChI=1S/C24H24BrF3N4O4S/c1-3-35-23(34)17-12-7-6-11(2)9-15(12)37-22(17)30-21(33)19-18(25)20-29-13(14-5-4-8-36-14)10-16(24(26,27)28)32(20)31-19/h4-5,8,11,13,16,29H,3,6-7,9-10H2,1-2H3,(H,30,33)/t11-,13-,16-/m0/s1.

What are the key properties of ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 601.45 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(5S,7S)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 136836715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).