cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H29N3O4S — CID 1412596

IUPACcyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12
InChIInChI=1S/C22H29N3O4S/c1-14-8-10-24(11-9-14)17(26)12-25-13-23-20-18(21(25)27)15(2)19(30-20)22(28)29-16-6-4-3-5-7-16/h13-14,16H,3-12H2,1-2H3
InChIKeyKDGXSTZONOBUBW-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.51
Rot. Bonds4

About cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1412596) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1412596
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Namecyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12
InChIInChI=1S/C22H29N3O4S/c1-14-8-10-24(11-9-14)17(26)12-25-13-23-20-18(21(25)27)15(2)19(30-20)22(28)29-16-6-4-3-5-7-16/h13-14,16H,3-12H2,1-2H3
InChIKeyKDGXSTZONOBUBW-UHFFFAOYSA-N
XLogP3.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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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 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
5-methyl-6-(4-methylpiperidine-1-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 22330657
ethyl 2-[[5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 5203978
ethyl 3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809449
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3329389
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3604620
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3526239

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1412596) is cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12.
What is the InChIKey of cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KDGXSTZONOBUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14-8-10-24(11-9-14)17(26)12-25-13-23-20-18(21(25)27)15(2)19(30-20)22(28)29-16-6-4-3-5-7-16/h13-14,16H,3-12H2,1-2H3.
What are the key properties of cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1412596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).