ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate

C14H18N2O3S2 — CID 2131479

IUPACethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H18N2O3S2/c1-4-19-10(17)6-5-7-20-14-15-12(18)11-8(2)9(3)21-13(11)16-14/h4-7H2,1-3H3,(H,15,16,18)
InChIKeyNNKAPRNMMMTLLP-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate

ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 2131479) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID2131479
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Nameethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H18N2O3S2/c1-4-19-10(17)6-5-7-20-14-15-12(18)11-8(2)9(3)21-13(11)16-14/h4-7H2,1-3H3,(H,15,16,18)
InChIKeyNNKAPRNMMMTLLP-UHFFFAOYSA-N
XLogP3.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate with MolForge

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Related Compounds

5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
ST039220
CID 719217
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
ethyl 4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733
Ethyl 5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxylate
CID 3236101
(4-Hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid
CID 729499
ethyl (6,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 694417
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
CID 698664
Ethyl [(3-amino-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 848950
(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl acetate
CID 852982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate (CID 2131479) is ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate is CCOC(=O)CCCSc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is NNKAPRNMMMTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-4-19-10(17)6-5-7-20-14-15-12(18)11-8(2)9(3)21-13(11)16-14/h4-7H2,1-3H3,(H,15,16,18).
What are the key properties of ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate?
ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 326.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 2131479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).