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

C16H17N3O5S — CID 166937381

IUPAC2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1cc(O)c(O)c(O)c1)CC(=O)N2
InChIInChI=1S/C16H17N3O5S/c1-2-3-25-16-18-14-12(15(24)19-16)8(6-11(22)17-14)7-4-9(20)13(23)10(21)5-7/h4-5,8,20-21,23H,2-3,6H2,1H3,(H2,17,18,19,22,24)
InChIKeyQAQNBVGRYXPCFI-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.86
Rot. Bonds4

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

2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 166937381) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID166937381
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1cc(O)c(O)c(O)c1)CC(=O)N2
InChIInChI=1S/C16H17N3O5S/c1-2-3-25-16-18-14-12(15(24)19-16)8(6-11(22)17-14)7-4-9(20)13(23)10(21)5-7/h4-5,8,20-21,23H,2-3,6H2,1H3,(H2,17,18,19,22,24)
InChIKeyQAQNBVGRYXPCFI-UHFFFAOYSA-N
XLogP1.86
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476982
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
(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
(5R)-5-(3,5-difluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910101
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910125
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937630
(5S)-5-(3,4-dihydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909899
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136833938

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 166937381) is 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1cc(O)c(O)c(O)c1)CC(=O)N2.
What is the InChIKey of 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is QAQNBVGRYXPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-2-3-25-16-18-14-12(15(24)19-16)8(6-11(22)17-14)7-4-9(20)13(23)10(21)5-7/h4-5,8,20-21,23H,2-3,6H2,1H3,(H2,17,18,19,22,24).
What are the key properties of 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 363.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 166937381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).