(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

C24H27N3O5S — CID 6223832

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)NC(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C24H27N3O5S/c1-13(2)21(27-19(28)11-8-16-6-9-17(31-5)10-7-16)24(30)32-12-18-25-22(29)20-14(3)15(4)33-23(20)26-18/h6-11,13,21H,12H2,1-5H3,(H,27,28)(H,25,26,29)/b11-8+
InChIKeyLXDABNWKPZNUOT-DHZHZOJOSA-N
MW469.56 g/mol
LogP3.51
Rot. Bonds8

About (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

(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 (PubChem CID 6223832) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6223832
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)NC(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C24H27N3O5S/c1-13(2)21(27-19(28)11-8-16-6-9-17(31-5)10-7-16)24(30)32-12-18-25-22(29)20-14(3)15(4)33-23(20)26-18/h6-11,13,21H,12H2,1-5H3,(H,27,28)(H,25,26,29)/b11-8+
InChIKeyLXDABNWKPZNUOT-DHZHZOJOSA-N
XLogP3.51
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7766637
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131950554
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7881805
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 40943371
(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-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate
CID 4876280
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 9475094
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2085151
2-[(6-fluoro-3-pyridinyl)oxymethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 115371692
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)NC(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)C(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is LXDABNWKPZNUOT-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-13(2)21(27-19(28)11-8-16-6-9-17(31-5)10-7-16)24(30)32-12-18-25-22(29)20-14(3)15(4)33-23(20)26-18/h6-11,13,21H,12H2,1-5H3,(H,27,28)(H,25,26,29)/b11-8+.
What are the key properties of (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?
(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 has a molecular weight of 469.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6223832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).