6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C17H21N3O3S — CID 86773198

IUPAC6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1ncnc2c1CN(CCS(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H21N3O3S/c1-2-23-17-15-12-20(9-8-16(15)18-13-19-17)10-11-24(21,22)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyBNZDLFRPWMHZGS-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.71
Rot. Bonds6

About 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 86773198) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID86773198
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1ncnc2c1CN(CCS(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H21N3O3S/c1-2-23-17-15-12-20(9-8-16(15)18-13-19-17)10-11-24(21,22)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyBNZDLFRPWMHZGS-UHFFFAOYSA-N
XLogP1.71
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 86773198) is 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCOc1ncnc2c1CN(CCS(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is BNZDLFRPWMHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-23-17-15-12-20(9-8-16(15)18-13-19-17)10-11-24(21,22)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 347.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonyl)ethyl]-4-ethoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 86773198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).