methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

C18H18N2O4S2 — CID 2514559

IUPACmethyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESC=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H18N2O4S2/c1-4-8-20-16(21)13-9-12(5-2)26-15(13)19-18(20)25-10-11-6-7-14(24-11)17(22)23-3/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyXBZNUQUFLFHEGB-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.88
Rot. Bonds7

About methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2514559) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2514559
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Namemethyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESC=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H18N2O4S2/c1-4-8-20-16(21)13-9-12(5-2)26-15(13)19-18(20)25-10-11-6-7-14(24-11)17(22)23-3/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyXBZNUQUFLFHEGB-UHFFFAOYSA-N
XLogP3.88
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

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-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 4780641
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2380886
methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
CID 60564184
N-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 2514569
6-ethyl-2-(oxan-2-ylmethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 5185415
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
methyl 3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7885993
methyl 2-[[2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 6491667
methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 46377044
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2514559) is methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc(CC)cc2c1=O.
What is the InChIKey of methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is XBZNUQUFLFHEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-4-8-20-16(21)13-9-12(5-2)26-15(13)19-18(20)25-10-11-6-7-14(24-11)17(22)23-3/h4,6-7,9H,1,5,8,10H2,2-3H3.
What are the key properties of methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2514559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).