3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid

C27H30N2O4S2 — CID 169162039

About 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid

3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid (PubChem CID 169162039) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
• PubChem CID: 169162039
• Molecular Formula: C27H30N2O4S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
• SMILES: CCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(C(=O)O)c3)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C27H30N2O4S2/c1-4-5-12-22-18-29(21-13-7-6-8-14-21)24-17-25(34-3)23(16-26(24)35(32,33)28(22)2)19-10-9-11-20(15-19)27(30)31/h6-11,13-17,22H,4-5,12,18H2,1-3H3,(H,30,31)
• InChIKey: ZBLOUOMNDYETAQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid?

The IUPAC name of 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid (CID 169162039) is 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid.

What is the SMILES notation for 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid?

The canonical SMILES for 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(C(=O)O)c3)cc2S(=O)(=O)N1C.

What is the InChIKey of 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid?

The InChIKey is ZBLOUOMNDYETAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-4-5-12-22-18-29(21-13-7-6-8-14-21)24-17-25(34-3)23(16-26(24)35(32,33)28(22)2)19-10-9-11-20(15-19)27(30)31/h6-11,13-17,22H,4-5,12,18H2,1-3H3,(H,30,31).

What are the key properties of 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid?

3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid has a molecular weight of 510.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid is sourced from PubChem (CID 169162039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).