methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate

C30H33F3N2O5S2 — CID 170964340

About methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate

methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate (PubChem CID 170964340) has the molecular formula C30H33F3N2O5S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate
• PubChem CID: 170964340
• Molecular Formula: C30H33F3N2O5S2
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.18
• IUPAC Name: methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cc3c(cc2OCC(F)(F)F)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)cc1C
• InChI: InChI=1S/C30H33F3N2O5S2/c1-19-14-26(41-28(19)29(36)39-3)22-15-27-23(16-25(22)40-18-30(31,32)33)35(21-12-8-5-9-13-21)17-24(34(2)42(27,37)38)20-10-6-4-7-11-20/h5,8-9,12-16,20,24H,4,6-7,10-11,17-18H2,1-3H3/t24-/m0/s1
• InChIKey: YLOFADBWDFNBOA-DEOSSOPVSA-N
• XLogP: 7.17
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate?

The IUPAC name of methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate (CID 170964340) is methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate?

The canonical SMILES for methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2cc3c(cc2OCC(F)(F)F)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)cc1C.

What is the InChIKey of methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate?

The InChIKey is YLOFADBWDFNBOA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33F3N2O5S2/c1-19-14-26(41-28(19)29(36)39-3)22-15-27-23(16-25(22)40-18-30(31,32)33)35(21-12-8-5-9-13-21)17-24(34(2)42(27,37)38)20-10-6-4-7-11-20/h5,8-9,12-16,20,24H,4,6-7,10-11,17-18H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate?

methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 170964340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).