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

C14H20N2O3S2 — CID 4058725

IUPACethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-6-2)21-14-15-9-7-8(3)20-11(9)12(17)16(14)4/h8,10H,5-7H2,1-4H3
InChIKeyTWCMSFGHQBGZPJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.25
Rot. Bonds5

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

ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 4058725) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID4058725
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-6-2)21-14-15-9-7-8(3)20-11(9)12(17)16(14)4/h8,10H,5-7H2,1-4H3
InChIKeyTWCMSFGHQBGZPJ-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]butanoate?
The IUPAC name of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (CID 4058725) is ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc2c(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]butanoate?
The InChIKey is TWCMSFGHQBGZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-5-10(13(18)19-6-2)21-14-15-9-7-8(3)20-11(9)12(17)16(14)4/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?
ethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 328.46 g/mol, XLogP of 2.25, 5 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]butanoate is sourced from PubChem (CID 4058725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).