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

C15H14ClN3O2S — CID 135557110

IUPAC(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)9(7-11(20)17-13)8-5-3-4-6-10(8)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21)/t9-/m1/s1
InChIKeyVNTSEJPDHYYPRQ-SECBINFHSA-N
MW335.82 g/mol
LogP3.01
Rot. Bonds3

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

(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135557110) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135557110
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)9(7-11(20)17-13)8-5-3-4-6-10(8)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21)/t9-/m1/s1
InChIKeyVNTSEJPDHYYPRQ-SECBINFHSA-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

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

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Related Compounds

(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112
5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621280
(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622731
5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477013
5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969381
5-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621140
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
(5S)-5-(2,4-dichlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622736
(5S)-5-(2-ethoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557201
(5R)-2-propylsulfanyl-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557338
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135557110) is (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)CC(=O)N2.
What is the InChIKey of (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VNTSEJPDHYYPRQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-2-22-15-18-13-12(14(21)19-15)9(7-11(20)17-13)8-5-3-4-6-10(8)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21)/t9-/m1/s1.
What are the key properties of (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(2-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 (5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135557110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).