(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate

C19H12N4O2S2 — CID 24501181

IUPAC(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C19H12N4O2S2/c24-19(16-10-15-18(27-16)13-8-4-5-9-14(13)26-15)25-11-17-20-21-22-23(17)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyKCWQXQUNXYNDBR-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.45
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate

(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 24501181) has the molecular formula C19H12N4O2S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID24501181
Molecular FormulaC19H12N4O2S2
Molecular Weight392.47 g/mol
Exact Mass392.04
IUPAC Name(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C19H12N4O2S2/c24-19(16-10-15-18(27-16)13-8-4-5-9-14(13)26-15)25-11-17-20-21-22-23(17)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyKCWQXQUNXYNDBR-UHFFFAOYSA-N
XLogP4.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate 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 (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate (CID 24501181) is (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate is O=C(OCc1nnnn1-c1ccccc1)c1cc2sc3ccccc3c2s1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is KCWQXQUNXYNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2S2/c24-19(16-10-15-18(27-16)13-8-4-5-9-14(13)26-15)25-11-17-20-21-22-23(17)12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 24501181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).