cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H28N2O4S — CID 23411545

IUPACcyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1cccc(OCCCn2cnc3sc(C(=O)OC4CCCCC4)c(C)c3c2=O)c1
InChIInChI=1S/C24H28N2O4S/c1-16-8-6-11-19(14-16)29-13-7-12-26-15-25-22-20(23(26)27)17(2)21(31-22)24(28)30-18-9-4-3-5-10-18/h6,8,11,14-15,18H,3-5,7,9-10,12-13H2,1-2H3
InChIKeyVWDAKRFMYNZRAX-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.03
Rot. Bonds7

About cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23411545) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23411545
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namecyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1cccc(OCCCn2cnc3sc(C(=O)OC4CCCCC4)c(C)c3c2=O)c1
InChIInChI=1S/C24H28N2O4S/c1-16-8-6-11-19(14-16)29-13-7-12-26-15-25-22-20(23(26)27)17(2)21(31-22)24(28)30-18-9-4-3-5-10-18/h6,8,11,14-15,18H,3-5,7,9-10,12-13H2,1-2H3
InChIKeyVWDAKRFMYNZRAX-UHFFFAOYSA-N
XLogP5.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411548
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3-(4-phenoxybutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 40828678
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
11-[2-(3-methylphenoxy)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886064
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23411545) is cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1cccc(OCCCn2cnc3sc(C(=O)OC4CCCCC4)c(C)c3c2=O)c1.
What is the InChIKey of cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VWDAKRFMYNZRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16-8-6-11-19(14-16)29-13-7-12-26-15-25-22-20(23(26)27)17(2)21(31-22)24(28)30-18-9-4-3-5-10-18/h6,8,11,14-15,18H,3-5,7,9-10,12-13H2,1-2H3.
What are the key properties of cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23411545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).