methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate

C14H20N2O3S2 — CID 3296311

IUPACmethyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC
InChIInChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-4)21-14-15-9-7-8(3)20-11(9)12(17)16(14)6-2/h8,10H,5-7H2,1-4H3
InChIKeyJOIHQIFABKMPAI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate

methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 3296311) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID3296311
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC
InChIInChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-4)21-14-15-9-7-8(3)20-11(9)12(17)16(14)6-2/h8,10H,5-7H2,1-4H3
InChIKeyJOIHQIFABKMPAI-UHFFFAOYSA-N
XLogP2.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate with MolForge

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Related Compounds

3-ethyl-6-methyl-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3239816
2-Butylsulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4144446
3-ethyl-6-methyl-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4319366
3-Ethyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3241728
3,6-dimethyl-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4530998
3-ethyl-6-methyl-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 5095140
Ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 4058725
Methyl 2-((3-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 7197590
Methyl 2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)propanoate
CID 3564121
3-(2-methoxyethyl)-6-methyl-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4064594
2-((3-Ethyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 4142312
Ethyl 2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 4144190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (CID 3296311) is methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate is CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC.
What is the InChIKey of methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is JOIHQIFABKMPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-4)21-14-15-9-7-8(3)20-11(9)12(17)16(14)6-2/h8,10H,5-7H2,1-4H3.
What are the key properties of methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 328.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 3296311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).