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

C12H16N2O3S2 — CID 4144190

IUPACethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C12H16N2O3S2/c1-4-17-9(15)6-18-12-13-8-5-7(2)19-10(8)11(16)14(12)3/h7H,4-6H2,1-3H3
InChIKeySHRXBRHATKUWIW-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.47
Rot. Bonds4

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

ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 4144190) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID4144190
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C12H16N2O3S2/c1-4-17-9(15)6-18-12-13-8-5-7(2)19-10(8)11(16)14(12)3/h7H,4-6H2,1-3H3
InChIKeySHRXBRHATKUWIW-UHFFFAOYSA-N
XLogP1.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 3403538
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CID 4123759
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CID 4340178
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CID 5095140
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CID 4345180
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CID 4058725
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CID 4392267
CID 4392267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (CID 4144190) is ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(=O)n1C)SC(C)C2.
What is the InChIKey of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is SHRXBRHATKUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-4-17-9(15)6-18-12-13-8-5-7(2)19-10(8)11(16)14(12)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 300.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 4144190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).