(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate

C19H20N2O3S2 — CID 16571497

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H20N2O3S2/c1-10-5-6-14(11(2)7-10)25-9-16(22)24-8-15-20-18(23)17-12(3)13(4)26-19(17)21-15/h5-7H,8-9H2,1-4H3,(H,20,21,23)
InChIKeyDXAPCLSIIRLPQT-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.05
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 16571497) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID16571497
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C19H20N2O3S2/c1-10-5-6-14(11(2)7-10)25-9-16(22)24-8-15-20-18(23)17-12(3)13(4)26-19(17)21-15/h5-7H,8-9H2,1-4H3,(H,20,21,23)
InChIKeyDXAPCLSIIRLPQT-UHFFFAOYSA-N
XLogP4.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate with MolForge

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Related Compounds

2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
CID 2414076
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl acetate
CID 7309632
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate
CID 2386516
N-(2-methoxyethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2550098
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 135870958
2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid
CID 4962175
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 135690801
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate
CID 2364000
2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3463697
ethyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetate
CID 47058742
Ethyl 5-(2-fluorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxylate
CID 57708722

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate (CID 16571497) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is DXAPCLSIIRLPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-10-5-6-14(11(2)7-10)25-9-16(22)24-8-15-20-18(23)17-12(3)13(4)26-19(17)21-15/h5-7H,8-9H2,1-4H3,(H,20,21,23).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 388.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 16571497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).