6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H14FN3O2S — CID 24926796

IUPAC6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(F)c1O)CC2
InChIInChI=1S/C14H14FN3O2S/c15-10-3-1-2-8(12(10)19)6-18-5-4-11-9(7-18)13(20)17-14(21)16-11/h1-3,19H,4-7H2,(H2,16,17,20,21)
InChIKeyRSSLPAGINLOPEQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.84
Rot. Bonds2

About 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926796) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926796
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(F)c1O)CC2
InChIInChI=1S/C14H14FN3O2S/c15-10-3-1-2-8(12(10)19)6-18-5-4-11-9(7-18)13(20)17-14(21)16-11/h1-3,19H,4-7H2,(H2,16,17,20,21)
InChIKeyRSSLPAGINLOPEQ-UHFFFAOYSA-N
XLogP1.84
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(o-Hydroxyphenyl)-6-trifluoromethyldihydropyrimidin-4-one
CID 129801856
6-(2-Hydroxyphenyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 1204322
6-[[2-(Difluoromethoxy)phenyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925371
6-[(2-Fluoro-6-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925623
2-Sulfanylidene-6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925916
6-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926544
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934191
7-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
2-Amino-6-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919030
6-(2-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 24925853
4-(2-Hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 11637639
4-(3-Hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one
CID 11637649

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926796) is 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(F)c1O)CC2.
What is the InChIKey of 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RSSLPAGINLOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c15-10-3-1-2-8(12(10)19)6-18-5-4-11-9(7-18)13(20)17-14(21)16-11/h1-3,19H,4-7H2,(H2,16,17,20,21).
What are the key properties of 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 307.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).