cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C14H16N2O3S — CID 735016

IUPACcyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C14H16N2O3S/c1-8-10-12(17)15-7-16-13(10)20-11(8)14(18)19-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,15,16,17)
InChIKeyQOZSGXJAXZWMTC-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.78
Rot. Bonds2

About cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 735016) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID735016
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namecyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C14H16N2O3S/c1-8-10-12(17)15-7-16-13(10)20-11(8)14(18)19-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,15,16,17)
InChIKeyQOZSGXJAXZWMTC-UHFFFAOYSA-N
XLogP2.78
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 405802
Methyl 3-amino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 722597
6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
2-(dimethylamino)-3,6,6-trimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 657986
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
Ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
6,6-dimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 740872
5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
CID 733576
Isopropyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178160

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 735016) is cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QOZSGXJAXZWMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-10-12(17)15-7-16-13(10)20-11(8)14(18)19-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,15,16,17).
What are the key properties of cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 735016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).