6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H17N3O2S — CID 24918911

IUPAC6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1=Cc3ccccc3OC1)CC2
InChIInChI=1S/C17H17N3O2S/c21-16-13-9-20(6-5-14(13)18-17(23)19-16)8-11-7-12-3-1-2-4-15(12)22-10-11/h1-4,7H,5-6,8-10H2,(H2,18,19,21,23)
InChIKeyWZUUHYAZKVJUIA-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.27
Rot. Bonds2

About 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24918911) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24918911
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(CC1=Cc3ccccc3OC1)CC2
InChIInChI=1S/C17H17N3O2S/c21-16-13-9-20(6-5-14(13)18-17(23)19-16)8-11-7-12-3-1-2-4-15(12)22-10-11/h1-4,7H,5-6,8-10H2,(H2,18,19,21,23)
InChIKeyWZUUHYAZKVJUIA-UHFFFAOYSA-N
XLogP2.27
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 1503202
6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
1-[2-(2-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246362
(5E)-5-[4-(benzyloxy)benzylidene]-1-(prop-2-en-1-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 7333748
(2-ethoxyphenyl)methyl 4-(fluoromethyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078586
2-(2-ethoxyphenyl)ethyl 4-(fluoromethyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078597
(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2254229
(2-methoxyphenyl)methyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078408
(2-ethoxyphenyl)methyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078409
3-(4-benzyloxyphenyl)propyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078450
2-(2-methoxyphenyl)ethyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078457
2-(2-ethoxyphenyl)ethyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078596

Frequently Asked Questions

What is the IUPAC name of 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24918911) is 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(CC1=Cc3ccccc3OC1)CC2.
What is the InChIKey of 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WZUUHYAZKVJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-16-13-9-20(6-5-14(13)18-17(23)19-16)8-11-7-12-3-1-2-4-15(12)22-10-11/h1-4,7H,5-6,8-10H2,(H2,18,19,21,23).
What are the key properties of 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-chromen-3-ylmethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24918911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).