6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H22N2O2S2 — CID 5185415

IUPAC6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC2CCCCO2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H22N2O2S2/c1-3-8-19-16(20)14-10-13(4-2)23-15(14)18-17(19)22-11-12-7-5-6-9-21-12/h3,10,12H,1,4-9,11H2,2H3
InChIKeyBQSOLAPQSKWPCN-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.87
Rot. Bonds6

About 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 5185415) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID5185415
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC2CCCCO2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H22N2O2S2/c1-3-8-19-16(20)14-10-13(4-2)23-15(14)18-17(19)22-11-12-7-5-6-9-21-12/h3,10,12H,1,4-9,11H2,2H3
InChIKeyBQSOLAPQSKWPCN-UHFFFAOYSA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
5-(furan-2-yl)-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42966759
6-ethyl-2-piperazin-1-yl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 39163638
methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2514559
2-[6-ethyl-3-(furan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41300624
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2514565
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
N-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2114281
2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885921
5,6-dimethyl-3-(2-methylpropyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2659775
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 5185415) is 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC2CCCCO2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BQSOLAPQSKWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-3-8-19-16(20)14-10-13(4-2)23-15(14)18-17(19)22-11-12-7-5-6-9-21-12/h3,10,12H,1,4-9,11H2,2H3.
What are the key properties of 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).