(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C17H17N3O3S — CID 7599082

IUPAC(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(O)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-8-24-17-19-16(23)14-12(10-4-6-11(21)7-5-10)9-13(22)18-15(14)20(17)2/h3-7,12,21H,1,8-9H2,2H3,(H,18,22)/t12-/m0/s1
InChIKeyAJZAVSUFZJOMDY-LBPRGKRZSA-N
MW343.41 g/mol
LogP2.24
Rot. Bonds4

About (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 7599082) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID7599082
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(O)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-8-24-17-19-16(23)14-12(10-4-6-11(21)7-5-10)9-13(22)18-15(14)20(17)2/h3-7,12,21H,1,8-9H2,2H3,(H,18,22)/t12-/m0/s1
InChIKeyAJZAVSUFZJOMDY-LBPRGKRZSA-N
XLogP2.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426250
(5R)-5-(3,4-diethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080618
5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496326
(5S)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426201
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039223
(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080596
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558
5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746580
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94788867
5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746546
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylsulfanyl-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609611

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 7599082) is (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(O)cc1.
What is the InChIKey of (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is AJZAVSUFZJOMDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-8-24-17-19-16(23)14-12(10-4-6-11(21)7-5-10)9-13(22)18-15(14)20(17)2/h3-7,12,21H,1,8-9H2,2H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 343.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 7599082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).