2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid

C16H13N3O2S — CID 143659222

IUPAC2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid
SMILESNC1=C(N)C(c2ccccc2)=Nc2cc(C(=O)O)ccc2S1
InChIInChI=1S/C16H13N3O2S/c17-13-14(9-4-2-1-3-5-9)19-11-8-10(16(20)21)6-7-12(11)22-15(13)18/h1-8H,17-18H2,(H,20,21)
InChIKeyBSYMRGXKHFAWFV-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.70
Rot. Bonds2

About 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid

2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid (PubChem CID 143659222) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

Compound Name2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid
PubChem CID143659222
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid
SMILESNC1=C(N)C(c2ccccc2)=Nc2cc(C(=O)O)ccc2S1
InChIInChI=1S/C16H13N3O2S/c17-13-14(9-4-2-1-3-5-9)19-11-8-10(16(20)21)6-7-12(11)22-15(13)18/h1-8H,17-18H2,(H,20,21)
InChIKeyBSYMRGXKHFAWFV-UHFFFAOYSA-N
XLogP2.70
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid?
The IUPAC name of 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid (CID 143659222) is 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid.
What is the SMILES notation for 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid?
The canonical SMILES for 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid is NC1=C(N)C(c2ccccc2)=Nc2cc(C(=O)O)ccc2S1.
What is the InChIKey of 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid?
The InChIKey is BSYMRGXKHFAWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-13-14(9-4-2-1-3-5-9)19-11-8-10(16(20)21)6-7-12(11)22-15(13)18/h1-8H,17-18H2,(H,20,21).
What are the key properties of 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid?
2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-phenyl-1,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 143659222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).