2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C23H20N2O5S2 — CID 4669006

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C23H20N2O5S2/c1-4-9-25-22(27)20-15(17-6-5-10-30-17)12-31-21(20)24-23(25)32-13-16(26)14-7-8-18(28-2)19(11-14)29-3/h4-8,10-12H,1,9,13H2,2-3H3
InChIKeyCZBVORMKSULVHS-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.90
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4669006) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID4669006
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C23H20N2O5S2/c1-4-9-25-22(27)20-15(17-6-5-10-30-17)12-31-21(20)24-23(25)32-13-16(26)14-7-8-18(28-2)19(11-14)29-3/h4-8,10-12H,1,9,13H2,2-3H3
InChIKeyCZBVORMKSULVHS-UHFFFAOYSA-N
XLogP4.90
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2386969
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde
CID 143287330
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2488382
5-(furan-2-yl)-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42966759
2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2475593
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4847461
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641098
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41093943
5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 143287385
N-tert-butyl-2-[3-ethyl-5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 17430622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 4669006) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CZBVORMKSULVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-4-9-25-22(27)20-15(17-6-5-10-30-17)12-31-21(20)24-23(25)32-13-16(26)14-7-8-18(28-2)19(11-14)29-3/h4-8,10-12H,1,9,13H2,2-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 468.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4669006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).