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

C28H32N2O4S2 — CID 170192291

IUPAC3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cc(C)cc(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C28H32N2O4S2/c1-5-6-10-23-18-30(22-11-8-7-9-12-22)25-17-26(35-4)24(16-27(25)36(33,34)29(23)3)20-13-19(2)14-21(15-20)28(31)32/h7-9,11-17,23H,5-6,10,18H2,1-4H3,(H,31,32)
InChIKeyWGCLRGQWHJRPCX-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.41
Rot. Bonds7

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

3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid (PubChem CID 170192291) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 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)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
PubChem CID170192291
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Name3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cc(C)cc(C(=O)O)c3)cc2S(=O)(=O)N1C
InChIInChI=1S/C28H32N2O4S2/c1-5-6-10-23-18-30(22-11-8-7-9-12-22)25-17-26(35-4)24(16-27(25)36(33,34)29(23)3)20-13-19(2)14-21(15-20)28(31)32/h7-9,11-17,23H,5-6,10,18H2,1-4H3,(H,31,32)
InChIKeyWGCLRGQWHJRPCX-UHFFFAOYSA-N
XLogP6.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-5-methylbenzoic 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)-5-methylbenzoic acid (CID 170192291) is 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic 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)-5-methylbenzoic 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)-5-methylbenzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cc(C)cc(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)-5-methylbenzoic acid?
The InChIKey is WGCLRGQWHJRPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-5-6-10-23-18-30(22-11-8-7-9-12-22)25-17-26(35-4)24(16-27(25)36(33,34)29(23)3)20-13-19(2)14-21(15-20)28(31)32/h7-9,11-17,23H,5-6,10,18H2,1-4H3,(H,31,32).
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)-5-methylbenzoic acid?
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid has a molecular weight of 524.71 g/mol, XLogP of 6.41, 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)-5-methylbenzoic acid is sourced from PubChem (CID 170192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).