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

C20H27N3O4S — CID 1404979

IUPACcyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)OC3CCCCC3)c(C)c2c1=O
InChIInChI=1S/C20H27N3O4S/c1-4-22(5-2)15(24)11-23-12-21-18-16(19(23)25)13(3)17(28-18)20(26)27-14-9-7-6-8-10-14/h12,14H,4-11H2,1-3H3
InChIKeyMJOAZWIWPCVLMA-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.12
Rot. Bonds6

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

cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1404979) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1404979
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namecyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(CC)C(=O)Cn1cnc2sc(C(=O)OC3CCCCC3)c(C)c2c1=O
InChIInChI=1S/C20H27N3O4S/c1-4-22(5-2)15(24)11-23-12-21-18-16(19(23)25)13(3)17(28-18)20(26)27-14-9-7-6-8-10-14/h12,14H,4-11H2,1-3H3
InChIKeyMJOAZWIWPCVLMA-UHFFFAOYSA-N
XLogP3.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 78765364
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
cyclohexyl 5-methyl-3-[3-(3-methylphenoxy)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411545
ethyl 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809441
3-[2-(diethylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330612
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-[2-(diethylamino)-2-oxoethyl]-N-(3-methoxypropyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330602
cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 23408543
ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 51141649

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1404979) is cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCN(CC)C(=O)Cn1cnc2sc(C(=O)OC3CCCCC3)c(C)c2c1=O.
What is the InChIKey of cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MJOAZWIWPCVLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-22(5-2)15(24)11-23-12-21-18-16(19(23)25)13(3)17(28-18)20(26)27-14-9-7-6-8-10-14/h12,14H,4-11H2,1-3H3.
What are the key properties of cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1404979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).