methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C30H31F3N6O4S — CID 146432958

About methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 146432958) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 146432958
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2cccc([C@H](C)N3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H31F3N6O4S/c1-17-10-20-8-9-21(30(31,32)33)12-27(20)44(41,42)38(15-17)18(2)19-6-5-7-22(11-19)39-28(25(14-34-39)29(40)43-4)24-13-23(24)26-16-37(3)36-35-26/h5-9,11-12,14,16-18,23-24H,10,13,15H2,1-4H3/t17-,18-,23+,24+/m0/s1
• InChIKey: SADZIPQMQVCPSW-XZUXRINTSA-N
• XLogP: 5.02
• TPSA: 112.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 146432958) is methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc([C@H](C)N3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.

What is the InChIKey of methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is SADZIPQMQVCPSW-XZUXRINTSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-17-10-20-8-9-21(30(31,32)33)12-27(20)44(41,42)38(15-17)18(2)19-6-5-7-22(11-19)39-28(25(14-34-39)29(40)43-4)24-13-23(24)26-16-37(3)36-35-26/h5-9,11-12,14,16-18,23-24H,10,13,15H2,1-4H3/t17-,18-,23+,24+/m0/s1.

What are the key properties of methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 628.68 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 146432958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).