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

C13H15N3OS2 — CID 24906759

IUPAC6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C13H15N3OS2/c1-8-2-3-9(19-8)6-16-5-4-11-10(7-16)12(17)15-13(18)14-11/h2-3H,4-7H2,1H3,(H2,14,15,17,18)
InChIKeyYDHJZJJDZUOEPT-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.36
Rot. Bonds2

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

6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24906759) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24906759
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C13H15N3OS2/c1-8-2-3-9(19-8)6-16-5-4-11-10(7-16)12(17)15-13(18)14-11/h2-3H,4-7H2,1H3,(H2,14,15,17,18)
InChIKeyYDHJZJJDZUOEPT-UHFFFAOYSA-N
XLogP2.36
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 52.36
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-[(5-phenylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918681
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
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-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923712
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923005
6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920170
2-amino-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861180
2-sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
6-[(4-morpholin-4-ylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927068
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
6-[[5-(diethylamino)furan-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24919708
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24906759) is 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YDHJZJJDZUOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-8-2-3-9(19-8)6-16-5-4-11-10(7-16)12(17)15-13(18)14-11/h2-3H,4-7H2,1H3,(H2,14,15,17,18).
What are the key properties of 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 293.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).