(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone

C15H12N2OS3 — CID 80721624

IUPAC(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESNc1ccc2c(c1)N(C(=O)c1cc3sccc3s1)CCS2
InChIInChI=1S/C15H12N2OS3/c16-9-1-2-11-10(7-9)17(4-6-20-11)15(18)14-8-13-12(21-14)3-5-19-13/h1-3,5,7-8H,4,6,16H2
InChIKeyXCFVPYMQTFYISK-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.30
Rot. Bonds1

About (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone

(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 80721624) has the molecular formula C15H12N2OS3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID80721624
Molecular FormulaC15H12N2OS3
Molecular Weight332.48 g/mol
Exact Mass332.01
IUPAC Name(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESNc1ccc2c(c1)N(C(=O)c1cc3sccc3s1)CCS2
InChIInChI=1S/C15H12N2OS3/c16-9-1-2-11-10(7-9)17(4-6-20-11)15(18)14-8-13-12(21-14)3-5-19-13/h1-3,5,7-8H,4,6,16H2
InChIKeyXCFVPYMQTFYISK-UHFFFAOYSA-N
XLogP4.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone 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 (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone (CID 80721624) is (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone is Nc1ccc2c(c1)N(C(=O)c1cc3sccc3s1)CCS2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is XCFVPYMQTFYISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS3/c16-9-1-2-11-10(7-9)17(4-6-20-11)15(18)14-8-13-12(21-14)3-5-19-13/h1-3,5,7-8H,4,6,16H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone?
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 332.48 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 80721624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).