2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C19H18N2O4S2 — CID 2648834

IUPAC2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H18N2O4S2/c1-4-7-21-18(25)16-10(2)11(3)27-17(16)20-19(21)26-9-15(24)13-6-5-12(22)8-14(13)23/h4-6,8,22-23H,1,7,9H2,2-3H3
InChIKeyVOWOHKCUAJMXQI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2648834) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2648834
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H18N2O4S2/c1-4-7-21-18(25)16-10(2)11(3)27-17(16)20-19(21)26-9-15(24)13-6-5-12(22)8-14(13)23/h4-6,8,22-23H,1,7,9H2,2-3H3
InChIKeyVOWOHKCUAJMXQI-UHFFFAOYSA-N
XLogP3.65
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7558143
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 112814038
2-(4-hydroxybutylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 110931350
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16637338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2648834) is 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VOWOHKCUAJMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-4-7-21-18(25)16-10(2)11(3)27-17(16)20-19(21)26-9-15(24)13-6-5-12(22)8-14(13)23/h4-6,8,22-23H,1,7,9H2,2-3H3.
What are the key properties of 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).