1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C16H13ClN2OS2 — CID 696855

IUPAC1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)c3ccc(Cl)cc3)ncnc2s1
InChIInChI=1S/C16H13ClN2OS2/c1-2-12-7-13-15(18-9-19-16(13)22-12)21-8-14(20)10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyBSXXHQASKNGIMP-UHFFFAOYSA-N
MW348.88 g/mol
LogP4.88
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 696855) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID696855
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCCc1cc2c(SCC(=O)c3ccc(Cl)cc3)ncnc2s1
InChIInChI=1S/C16H13ClN2OS2/c1-2-12-7-13-15(18-9-19-16(13)22-12)21-8-14(20)10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyBSXXHQASKNGIMP-UHFFFAOYSA-N
XLogP4.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone 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-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 696855) is 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is CCc1cc2c(SCC(=O)c3ccc(Cl)cc3)ncnc2s1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is BSXXHQASKNGIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-2-12-7-13-15(18-9-19-16(13)22-12)21-8-14(20)10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 348.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 696855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).