5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H14ClN3O2S — CID 135477013

IUPAC5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)10(7-11(20)17-13)8-4-3-5-9(16)6-8/h3-6,10H,2,7H2,1H3,(H2,17,18,19,20,21)
InChIKeyHHXBJJLUNGVJEX-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.01
Rot. Bonds3

About 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477013) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477013
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)10(7-11(20)17-13)8-4-3-5-9(16)6-8/h3-6,10H,2,7H2,1H3,(H2,17,18,19,20,21)
InChIKeyHHXBJJLUNGVJEX-UHFFFAOYSA-N
XLogP3.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477013) is 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2.
What is the InChIKey of 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HHXBJJLUNGVJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)10(7-11(20)17-13)8-4-3-5-9(16)6-8/h3-6,10H,2,7H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 335.82 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).