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

C29H34ClN3O6S3 — CID 170963521

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

5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid (PubChem CID 170963521) has the molecular formula C29H34ClN3O6S3 and a molecular weight of 652.26 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid
• PubChem CID: 170963521
• Molecular Formula: C29H34ClN3O6S3
• Molecular Weight: 652.26 g/mol
• Exact Mass: 651.13
• IUPAC Name: 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1cc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)sc1C(=O)O
• InChI: InChI=1S/C29H34ClN3O6S3/c1-3-14-41(36,37)31-23-17-26(40-28(23)29(34)35)21-15-27-24(16-22(21)30)33(20-12-8-5-9-13-20)18-25(32(2)42(27,38)39)19-10-6-4-7-11-19/h5,8-9,12-13,15-17,19,25,31H,3-4,6-7,10-11,14,18H2,1-2H3,(H,34,35)/t25-/m0/s1
• InChIKey: CNTJJSYECBECKC-VWLOTQADSA-N
• XLogP: 6.64
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.26
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid (CID 170963521) is 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid is CCCS(=O)(=O)Nc1cc(-c2cc3c(cc2Cl)N(c2ccccc2)C[C@@H](C2CCCCC2)N(C)S3(=O)=O)sc1C(=O)O.

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

The InChIKey is CNTJJSYECBECKC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34ClN3O6S3/c1-3-14-41(36,37)31-23-17-26(40-28(23)29(34)35)21-15-27-24(16-22(21)30)33(20-12-8-5-9-13-20)18-25(32(2)42(27,38)39)19-10-6-4-7-11-19/h5,8-9,12-13,15-17,19,25,31H,3-4,6-7,10-11,14,18H2,1-2H3,(H,34,35)/t25-/m0/s1.

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

5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid has a molecular weight of 652.26 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-(propylsulfonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 170963521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).