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

C28H33N3O2S2 — CID 169162061

IUPAC3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3)cc2SN1C
InChIInChI=1S/C28H33N3O2S2/c1-5-6-12-23-19-31(21-13-8-7-9-14-21)25-18-26(34-4)24(17-27(25)35-30(23)3)29(2)22-15-10-11-20(16-22)28(32)33/h7-11,13-18,23H,5-6,12,19H2,1-4H3,(H,32,33)
InChIKeyUULUMZANBHUBDM-UHFFFAOYSA-N
MW507.73 g/mol
LogP7.52
Rot. Bonds8

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

3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid (PubChem CID 169162061) has the molecular formula C28H33N3O2S2 and a molecular weight of 507.73 g/mol. Its IUPAC name is 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
PubChem CID169162061
Molecular FormulaC28H33N3O2S2
Molecular Weight507.73 g/mol
Exact Mass507.20
IUPAC Name3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3)cc2SN1C
InChIInChI=1S/C28H33N3O2S2/c1-5-6-12-23-19-31(21-13-8-7-9-14-21)25-18-26(34-4)24(17-27(25)35-30(23)3)29(2)22-15-10-11-20(16-22)28(32)33/h7-11,13-18,23H,5-6,12,19H2,1-4H3,(H,32,33)
InChIKeyUULUMZANBHUBDM-UHFFFAOYSA-N
XLogP7.52
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid?
The IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid (CID 169162061) is 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid.
What is the SMILES notation for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid?
The canonical SMILES for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(N(C)c3cccc(C(=O)O)c3)cc2SN1C.
What is the InChIKey of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid?
The InChIKey is UULUMZANBHUBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S2/c1-5-6-12-23-19-31(21-13-8-7-9-14-21)25-18-26(34-4)24(17-27(25)35-30(23)3)29(2)22-15-10-11-20(16-22)28(32)33/h7-11,13-18,23H,5-6,12,19H2,1-4H3,(H,32,33).
What are the key properties of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid?
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid has a molecular weight of 507.73 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)-methylamino]benzoic acid is sourced from PubChem (CID 169162061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).