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

C17H17N3O3S — CID 135557297

IUPAC(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-8-23-11-6-4-10(5-7-11)12-9-13(21)18-15-14(12)16(22)20-17(19-15)24-2/h3-7,12H,1,8-9H2,2H3,(H2,18,19,20,21,22)/t12-/m0/s1
InChIKeyBMSQYYPDKVHWGX-LBPRGKRZSA-N
MW343.41 g/mol
LogP2.53
Rot. Bonds5

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

(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135557297) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135557297
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-8-23-11-6-4-10(5-7-11)12-9-13(21)18-15-14(12)16(22)20-17(19-15)24-2/h3-7,12H,1,8-9H2,2H3,(H2,18,19,20,21,22)/t12-/m0/s1
InChIKeyBMSQYYPDKVHWGX-LBPRGKRZSA-N
XLogP2.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477123
2-methylsulfanyl-5-(4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937516
(5R)-5-(4-butoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910040
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637742
(5R)-5-(4-ethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557276
(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476990
(5R)-5-(4-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557144
(5R)-5-(3-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622756
5-(4-prop-2-ynoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969491
(5R)-5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910046
5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969230

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135557297) is (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BMSQYYPDKVHWGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-8-23-11-6-4-10(5-7-11)12-9-13(21)18-15-14(12)16(22)20-17(19-15)24-2/h3-7,12H,1,8-9H2,2H3,(H2,18,19,20,21,22)/t12-/m0/s1.
What are the key properties of (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 343.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methylsulfanyl-5-(4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).