2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde

C15H12N2O3S2 — CID 143287330

IUPAC2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde
SMILESC=CCn1c(SCC=O)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C15H12N2O3S2/c1-2-5-17-14(19)12-10(11-4-3-7-20-11)9-22-13(12)16-15(17)21-8-6-18/h2-4,6-7,9H,1,5,8H2
InChIKeyPQSAZSYAZGKBFT-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.19
Rot. Bonds6

About 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde

2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde (PubChem CID 143287330) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde
PubChem CID143287330
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde
SMILESC=CCn1c(SCC=O)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C15H12N2O3S2/c1-2-5-17-14(19)12-10(11-4-3-7-20-11)9-22-13(12)16-15(17)21-8-6-18/h2-4,6-7,9H,1,5,8H2
InChIKeyPQSAZSYAZGKBFT-UHFFFAOYSA-N
XLogP3.19
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
5-(furan-2-yl)-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42966759
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
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4669006
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
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
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 2241286
2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1314320
N-tert-butyl-2-[3-ethyl-5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 17430622
5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 764734
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde?
The IUPAC name of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde (CID 143287330) is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde?
The canonical SMILES for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde is C=CCn1c(SCC=O)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde?
The InChIKey is PQSAZSYAZGKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-2-5-17-14(19)12-10(11-4-3-7-20-11)9-22-13(12)16-15(17)21-8-6-18/h2-4,6-7,9H,1,5,8H2.
What are the key properties of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde?
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde has a molecular weight of 332.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde is sourced from PubChem (CID 143287330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).