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

C16H15F2N3O2S — CID 136910125

IUPAC(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1F)CC(=O)N2
InChIInChI=1S/C16H15F2N3O2S/c1-2-6-24-16-20-14-12(15(23)21-16)9(7-11(22)19-14)8-4-3-5-10(17)13(8)18/h3-5,9H,2,6-7H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1
InChIKeyYIWIOVVAUUKHAJ-SECBINFHSA-N
MW351.38 g/mol
LogP3.02
Rot. Bonds4

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

(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136910125) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136910125
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1F)CC(=O)N2
InChIInChI=1S/C16H15F2N3O2S/c1-2-6-24-16-20-14-12(15(23)21-16)9(7-11(22)19-14)8-4-3-5-10(17)13(8)18/h3-5,9H,2,6-7H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1
InChIKeyYIWIOVVAUUKHAJ-SECBINFHSA-N
XLogP3.02
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
(5R)-2-propylsulfanyl-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557338
5-phenyl-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476982
5-(2,3-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652575
5-(2-ethoxy-3-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969469
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(5S)-5-(2-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557104
(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622731
(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557308
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937381

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136910125) is (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1F)CC(=O)N2.
What is the InChIKey of (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YIWIOVVAUUKHAJ-SECBINFHSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-2-6-24-16-20-14-12(15(23)21-16)9(7-11(22)19-14)8-4-3-5-10(17)13(8)18/h3-5,9H,2,6-7H2,1H3,(H2,19,20,21,22,23)/t9-/m1/s1.
What are the key properties of (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 351.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136910125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).