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

C19H19N3O2S2 — CID 24923005

IUPAC6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-24-13-4-2-3-12(9-13)17-6-5-14(26-17)10-22-8-7-16-15(11-22)18(23)21-19(25)20-16/h2-6,9H,7-8,10-11H2,1H3,(H2,20,21,23,25)
InChIKeyCXADFKYFJJDZLN-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.73
Rot. Bonds4

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

6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24923005) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24923005
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-24-13-4-2-3-12(9-13)17-6-5-14(26-17)10-22-8-7-16-15(11-22)18(23)21-19(25)20-16/h2-6,9H,7-8,10-11H2,1H3,(H2,20,21,23,25)
InChIKeyCXADFKYFJJDZLN-UHFFFAOYSA-N
XLogP3.73
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-phenylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918681
6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24922984
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947003
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947013
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
2-(furan-2-yl)-6-[[5-(3-methylphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946970
6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921871
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947067
6-[(5-phenylthiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942890
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915647
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947060

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24923005) is 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(-c2ccc(CN3CCc4[nH]c(=S)[nH]c(=O)c4C3)s2)c1.
What is the InChIKey of 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CXADFKYFJJDZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-24-13-4-2-3-12(9-13)17-6-5-14(26-17)10-22-8-7-16-15(11-22)18(23)21-19(25)20-16/h2-6,9H,7-8,10-11H2,1H3,(H2,20,21,23,25).
What are the key properties of 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24923005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).