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

C24H28N2O5S — CID 16571328

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H28N2O5S/c1-4-5-6-13-30-18-9-7-17(8-10-18)19(27)11-12-21(28)31-14-20-25-23(29)22-15(2)16(3)32-24(22)26-20/h7-10H,4-6,11-14H2,1-3H3,(H,25,26,29)
InChIKeyOAIHKWSDEIPNAC-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.88
Rot. Bonds11

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 16571328) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID16571328
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H28N2O5S/c1-4-5-6-13-30-18-9-7-17(8-10-18)19(27)11-12-21(28)31-14-20-25-23(29)22-15(2)16(3)32-24(22)26-20/h7-10H,4-6,11-14H2,1-3H3,(H,25,26,29)
InChIKeyOAIHKWSDEIPNAC-UHFFFAOYSA-N
XLogP4.88
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(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 4-hydroxybenzoate
CID 2394285
(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 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 18276740
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
CID 2105806
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401008
2-[(6-fluoro-3-pyridinyl)oxymethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 115371692
2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500079

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 16571328) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)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 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is OAIHKWSDEIPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-4-5-6-13-30-18-9-7-17(8-10-18)19(27)11-12-21(28)31-14-20-25-23(29)22-15(2)16(3)32-24(22)26-20/h7-10H,4-6,11-14H2,1-3H3,(H,25,26,29).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 456.56 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 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 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 16571328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).