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

C24H23N3O2S — CID 135620861

IUPAC2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H23N3O2S/c1-3-6-16-9-11-17(12-10-16)19-13-20(28)25-22-21(19)23(29)27-24(26-22)30-14-18-8-5-4-7-15(18)2/h3-5,7-12,19H,1,6,13-14H2,2H3,(H2,25,26,27,28,29)
InChIKeyADPYWAXTONBXPD-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.57
Rot. Bonds6

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

2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135620861) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135620861
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1
InChIInChI=1S/C24H23N3O2S/c1-3-6-16-9-11-17(12-10-16)19-13-20(28)25-22-21(19)23(29)27-24(26-22)30-14-18-8-5-4-7-15(18)2/h3-5,7-12,19H,1,6,13-14H2,2H3,(H2,25,26,27,28,29)
InChIKeyADPYWAXTONBXPD-UHFFFAOYSA-N
XLogP4.57
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137046016
(5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880561
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476990
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
5-(2,3-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969270
(5S)-5-(2,4-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910139
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751831
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
5-(2,5-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477182

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135620861) is 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ADPYWAXTONBXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-3-6-16-9-11-17(12-10-16)19-13-20(28)25-22-21(19)23(29)27-24(26-22)30-14-18-8-5-4-7-15(18)2/h3-5,7-12,19H,1,6,13-14H2,2H3,(H2,25,26,27,28,29).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 417.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135620861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).