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

C20H14ClF2N3O2S — CID 136910116

IUPAC(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14ClF2N3O2S/c21-12-3-1-2-10(4-12)9-29-20-25-18-17(19(28)26-20)15(8-16(27)24-18)11-5-13(22)7-14(23)6-11/h1-7,15H,8-9H2,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeySDQJXASYAWRTIB-HNNXBMFYSA-N
MW433.87 g/mol
LogP4.47
Rot. Bonds4

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

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136910116) has the molecular formula C20H14ClF2N3O2S and a molecular weight of 433.87 g/mol. Its IUPAC name is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136910116
Molecular FormulaC20H14ClF2N3O2S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14ClF2N3O2S/c21-12-3-1-2-10(4-12)9-29-20-25-18-17(19(28)26-20)15(8-16(27)24-18)11-5-13(22)7-14(23)6-11/h1-7,15H,8-9H2,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeySDQJXASYAWRTIB-HNNXBMFYSA-N
XLogP4.47
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620779
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5R)-5-(3,5-difluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910101
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dimethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909955
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880515
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136910116) is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1C[C@@H](c2cc(F)cc(F)c2)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1.
What is the InChIKey of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is SDQJXASYAWRTIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O2S/c21-12-3-1-2-10(4-12)9-29-20-25-18-17(19(28)26-20)15(8-16(27)24-18)11-5-13(22)7-14(23)6-11/h1-7,15H,8-9H2,(H2,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 433.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136910116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).