2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C14H14N2O2S2 — CID 136684088

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-10-4-2-3-9(5-10)6-20-14-15-12-8-19-7-11(12)13(17)16-14/h2-5H,6-8H2,1H3,(H,15,16,17)
InChIKeyPOYMOFGVDZCJFU-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.82
Rot. Bonds4

About 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136684088) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136684088
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-10-4-2-3-9(5-10)6-20-14-15-12-8-19-7-11(12)13(17)16-14/h2-5H,6-8H2,1H3,(H,15,16,17)
InChIKeyPOYMOFGVDZCJFU-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135951971
4-amino-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135463640
N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683993
2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684019
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616464

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136684088) is 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is COc1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is POYMOFGVDZCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-18-10-4-2-3-9(5-10)6-20-14-15-12-8-19-7-11(12)13(17)16-14/h2-5H,6-8H2,1H3,(H,15,16,17).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 306.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136684088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).