3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C14H12N2O2S2 — CID 4670836

IUPAC3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C14H12N2O2S2/c1-18-10-4-2-9(3-5-10)8-16-13(17)12-11(6-7-20-12)15-14(16)19/h2-7H,8H2,1H3,(H,15,19)
InChIKeyATPDMPCVLZGMAQ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.18
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 4670836) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID4670836
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C14H12N2O2S2/c1-18-10-4-2-9(3-5-10)8-16-13(17)12-11(6-7-20-12)15-14(16)19/h2-7H,8H2,1H3,(H,15,19)
InChIKeyATPDMPCVLZGMAQ-UHFFFAOYSA-N
XLogP3.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-{[(3-Methoxyphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-[(4-methylphenyl)methyl]acetamide
CID 15989128
2-(1-{[(3-Methoxyphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-(2-phenylethyl)acetamide
CID 15989132
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(2-methoxybenzyl)propanamide
CID 3235634
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)pentanamide
CID 3707602
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 6619110
4-(1-benzyl-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-methoxyphenyl)butanamide
CID 6621364
6-(2,4-diketo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-piperonyl-hexanamide
CID 11957285
4-[1-(2,4-dimethylbenzyl)-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-(4-methoxyphenyl)butanamide
CID 12004794
N-(4-methoxyphenyl)-4-[1-(4-methylbenzyl)-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]butanamide
CID 12004795
3-(4-ethoxyphenyl)-1-(4-methylbenzyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 16002393
2-(2,4-dioxo-3-(3-oxo-3-(piperidin-1-yl)propyl)-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)-N-(3-methoxybenzyl)acetamide
CID 17582435
2-(2,4-dioxo-3-(3-oxo-3-(piperidin-1-yl)propyl)-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)-N-(4-methoxybenzyl)acetamide
CID 17584417

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 4670836) is 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ATPDMPCVLZGMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-18-10-4-2-9(3-5-10)8-16-13(17)12-11(6-7-20-12)15-14(16)19/h2-7H,8H2,1H3,(H,15,19).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 304.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).