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

C18H18N2O3S2 — CID 7575612

IUPACethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2O3S2/c1-4-23-17(22)13-7-5-6-12(8-13)9-24-18-19-15(21)14-10(2)11(3)25-16(14)20-18/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyAUKYJBFIQHIIQG-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.07
Rot. Bonds5

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

ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7575612) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7575612
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Nameethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2O3S2/c1-4-23-17(22)13-7-5-6-12(8-13)9-24-18-19-15(21)14-10(2)11(3)25-16(14)20-18/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyAUKYJBFIQHIIQG-UHFFFAOYSA-N
XLogP4.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575602
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2076218
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
5,6-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575979
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7575612) is ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is AUKYJBFIQHIIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-4-23-17(22)13-7-5-6-12(8-13)9-24-18-19-15(21)14-10(2)11(3)25-16(14)20-18/h5-8H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 374.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7575612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).