3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid

C28H32N2O3S2 — CID 169162095

IUPAC3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(C(=O)O)c3C)cc2S(=O)N1C
InChIInChI=1S/C28H32N2O3S2/c1-5-6-11-21-18-30(20-12-8-7-9-13-20)25-17-26(34-4)24(16-27(25)35(33)29(21)3)22-14-10-15-23(19(22)2)28(31)32/h7-10,12-17,21H,5-6,11,18H2,1-4H3,(H,31,32)
InChIKeyBPBAQWKPVLIPSW-UHFFFAOYSA-N
MW508.71 g/mol
LogP6.75
Rot. Bonds7

About 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid

3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid (PubChem CID 169162095) has the molecular formula C28H32N2O3S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid
PubChem CID169162095
Molecular FormulaC28H32N2O3S2
Molecular Weight508.71 g/mol
Exact Mass508.19
IUPAC Name3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(C(=O)O)c3C)cc2S(=O)N1C
InChIInChI=1S/C28H32N2O3S2/c1-5-6-11-21-18-30(20-12-8-7-9-13-20)25-17-26(34-4)24(16-27(25)35(33)29(21)3)22-14-10-15-23(19(22)2)28(31)32/h7-10,12-17,21H,5-6,11,18H2,1-4H3,(H,31,32)
InChIKeyBPBAQWKPVLIPSW-UHFFFAOYSA-N
XLogP6.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid with MolForge

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Related Compounds

3-butyl-8-(3-hydroxysulfanylphenyl)-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepine 1-oxide
CID 169162054
(Z)-2-fluoro-3-[[3-(3-fluoropropyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
CID 169162402
ethyl (Z)-2-fluoro-3-[[3-(4-hydroxybutyl)-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoate
CID 169162418
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
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
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
CID 170192700
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
CID 169162061
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
CID 169161993
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid (CID 169162095) is 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(-c3cccc(C(=O)O)c3C)cc2S(=O)N1C.
What is the InChIKey of 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid?
The InChIKey is BPBAQWKPVLIPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S2/c1-5-6-11-21-18-30(20-12-8-7-9-13-20)25-17-26(34-4)24(16-27(25)35(33)29(21)3)22-14-10-15-23(19(22)2)28(31)32/h7-10,12-17,21H,5-6,11,18H2,1-4H3,(H,31,32).
What are the key properties of 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid?
3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid has a molecular weight of 508.71 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2-methyl-7-methylsulfanyl-1-oxo-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)-2-methylbenzoic acid is sourced from PubChem (CID 169162095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).