5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid

C18H13N3O2S3 — CID 141028427

IUPAC5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1c(C(=O)O)sc2nc(SCc3ccccc3)nc(-c3ccsc3)c12
InChIInChI=1S/C18H13N3O2S3/c19-13-12-14(11-6-7-24-9-11)20-18(21-16(12)26-15(13)17(22)23)25-8-10-4-2-1-3-5-10/h1-7,9H,8,19H2,(H,22,23)
InChIKeyIMZLLDBHVMSMTB-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.99
Rot. Bonds5

About 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid

5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 141028427) has the molecular formula C18H13N3O2S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID141028427
Molecular FormulaC18H13N3O2S3
Molecular Weight399.52 g/mol
Exact Mass399.02
IUPAC Name5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1c(C(=O)O)sc2nc(SCc3ccccc3)nc(-c3ccsc3)c12
InChIInChI=1S/C18H13N3O2S3/c19-13-12-14(11-6-7-24-9-11)20-18(21-16(12)26-15(13)17(22)23)25-8-10-4-2-1-3-5-10/h1-7,9H,8,19H2,(H,22,23)
InChIKeyIMZLLDBHVMSMTB-UHFFFAOYSA-N
XLogP4.99
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-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 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 141028427) is 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid is Nc1c(C(=O)O)sc2nc(SCc3ccccc3)nc(-c3ccsc3)c12.
What is the InChIKey of 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is IMZLLDBHVMSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S3/c19-13-12-14(11-6-7-24-9-11)20-18(21-16(12)26-15(13)17(22)23)25-8-10-4-2-1-3-5-10/h1-7,9H,8,19H2,(H,22,23).
What are the key properties of 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid?
5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 399.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzylsulfanyl-4-thiophen-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).