7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine

C17H19N3O3S2 — CID 67035161

IUPAC7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(SC)nc2c1cc(CC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O3S2/c1-4-12-11-14-15(18-17(24-3)19-16(14)23-5-2)20(12)25(21,22)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeyKWTJNJNWCJMACY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.35
Rot. Bonds6

About 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 67035161) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID67035161
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(SC)nc2c1cc(CC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O3S2/c1-4-12-11-14-15(18-17(24-3)19-16(14)23-5-2)20(12)25(21,22)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeyKWTJNJNWCJMACY-UHFFFAOYSA-N
XLogP3.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine 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 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine (CID 67035161) is 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine is CCOc1nc(SC)nc2c1cc(CC)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is KWTJNJNWCJMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-4-12-11-14-15(18-17(24-3)19-16(14)23-5-2)20(12)25(21,22)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 377.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-ethoxy-6-ethyl-2-methylsulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 67035161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).