5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid

C32H37FN2O5S2 — CID 170963774

About 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid

5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 170963774) has the molecular formula C32H37FN2O5S2 and a molecular weight of 612.79 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 170963774
• Molecular Formula: C32H37FN2O5S2
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.21
• IUPAC Name: 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(OC3CC(C)(C)C3)c(-c3cc(F)c(C(=O)O)s3)cc2S1(=O)=O
• InChI: InChI=1S/C32H37FN2O5S2/c1-32(2)17-22(18-32)40-27-16-25-29(14-23(27)28-15-24(33)30(41-28)31(36)37)42(38,39)34(3)26(20-10-6-4-7-11-20)19-35(25)21-12-8-5-9-13-21/h5,8-9,12-16,20,22,26H,4,6-7,10-11,17-19H2,1-3H3,(H,36,37)/t26-/m0/s1
• InChIKey: BQBFLNIDWOMILM-SANMLTNESA-N
• XLogP: 7.54
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid (CID 170963774) is 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(OC3CC(C)(C)C3)c(-c3cc(F)c(C(=O)O)s3)cc2S1(=O)=O.

What is the InChIKey of 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is BQBFLNIDWOMILM-SANMLTNESA-N. The full InChI is InChI=1S/C32H37FN2O5S2/c1-32(2)17-22(18-32)40-27-16-25-29(14-23(27)28-15-24(33)30(41-28)31(36)37)42(38,39)34(3)26(20-10-6-4-7-11-20)19-35(25)21-12-8-5-9-13-21/h5,8-9,12-16,20,22,26H,4,6-7,10-11,17-19H2,1-3H3,(H,36,37)/t26-/m0/s1.

What are the key properties of 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid?

5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 612.79 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-cyclohexyl-7-(3,3-dimethylcyclobutyl)oxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 170963774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).