7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H17N3O3S — CID 135863862

IUPAC7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CCN(Cc1cc(O)ccc1O)C2
InChIInChI=1S/C18H17N3O3S/c22-12-3-4-15(23)11(8-12)9-21-6-5-13-14(10-21)19-17(20-18(13)24)16-2-1-7-25-16/h1-4,7-8,22-23H,5-6,9-10H2,(H,19,20,24)
InChIKeyANQKRNPJGIYESK-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.47
Rot. Bonds3

About 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863862) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863862
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CCN(Cc1cc(O)ccc1O)C2
InChIInChI=1S/C18H17N3O3S/c22-12-3-4-15(23)11(8-12)9-21-6-5-13-14(10-21)19-17(20-18(13)24)16-2-1-7-25-16/h1-4,7-8,22-23H,5-6,9-10H2,(H,19,20,24)
InChIKeyANQKRNPJGIYESK-UHFFFAOYSA-N
XLogP2.47
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863662
7-[(3,5-difluorophenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865200
6-[(2,3-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916685
7-[(4-methylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866522
6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151
7-(ethoxymethyl)-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866122
7-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863982
7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681202
7-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864282
2-thiophen-2-yl-6-[(2,4,5-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916845
7-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865360
7-[(2-chloro-4-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864248

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863862) is 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cccs2)nc2c1CCN(Cc1cc(O)ccc1O)C2.
What is the InChIKey of 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ANQKRNPJGIYESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-12-3-4-15(23)11(8-12)9-21-6-5-13-14(10-21)19-17(20-18(13)24)16-2-1-7-25-16/h1-4,7-8,22-23H,5-6,9-10H2,(H,19,20,24).
What are the key properties of 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 355.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dihydroxyphenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).