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

C19H20N2O4S — CID 16571305

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H20N2O4S/c1-11-12(2)26-19-17(11)18(23)20-15(21-19)10-25-16(22)9-6-13-4-7-14(24-3)8-5-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyKPNQXGSQVALVTA-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.29
Rot. Bonds6

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate (PubChem CID 16571305) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
PubChem CID16571305
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H20N2O4S/c1-11-12(2)26-19-17(11)18(23)20-15(21-19)10-25-16(22)9-6-13-4-7-14(24-3)8-5-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,20,21,23)
InChIKeyKPNQXGSQVALVTA-UHFFFAOYSA-N
XLogP3.29
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16571328
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 18276740
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6223832
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
CID 71305169
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate (CID 16571305) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate?
The InChIKey is KPNQXGSQVALVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-11-12(2)26-19-17(11)18(23)20-15(21-19)10-25-16(22)9-6-13-4-7-14(24-3)8-5-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,20,21,23).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate has a molecular weight of 372.45 g/mol, XLogP of 3.29, 6 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 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 16571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).