2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C19H16F2N2O3S2 — CID 24558940

IUPAC2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)nc2ccsc2c1=O
InChIInChI=1S/C19H16F2N2O3S2/c1-3-7-23-17(25)16-13(6-8-27-16)22-19(23)28-10-14(24)12-9-11(2)4-5-15(12)26-18(20)21/h3-6,8-9,18H,1,7,10H2,2H3
InChIKeyRQJDJOLTIPHZEA-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.53
Rot. Bonds8

About 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 24558940) has the molecular formula C19H16F2N2O3S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID24558940
Molecular FormulaC19H16F2N2O3S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)nc2ccsc2c1=O
InChIInChI=1S/C19H16F2N2O3S2/c1-3-7-23-17(25)16-13(6-8-27-16)22-19(23)28-10-14(24)12-9-11(2)4-5-15(12)26-18(20)21/h3-6,8-9,18H,1,7,10H2,2H3
InChIKeyRQJDJOLTIPHZEA-UHFFFAOYSA-N
XLogP4.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24622988
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123572
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2577825
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 4967428
N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 24572439
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 25409896
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558999
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 24558940) is 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is RQJDJOLTIPHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S2/c1-3-7-23-17(25)16-13(6-8-27-16)22-19(23)28-10-14(24)12-9-11(2)4-5-15(12)26-18(20)21/h3-6,8-9,18H,1,7,10H2,2H3.
What are the key properties of 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 422.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).