cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C17H22N2O3S — CID 2790933

IUPACcyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C17H22N2O3S/c1-10-12(3)23-15-14(10)16(20)19(9-18-15)11(2)17(21)22-13-7-5-4-6-8-13/h9,11,13H,4-8H2,1-3H3
InChIKeyKLRIWKNTQFPBTE-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.51
Rot. Bonds3

About cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 2790933) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namecyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID2790933
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namecyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C17H22N2O3S/c1-10-12(3)23-15-14(10)16(20)19(9-18-15)11(2)17(21)22-13-7-5-4-6-8-13/h9,11,13H,4-8H2,1-3H3
InChIKeyKLRIWKNTQFPBTE-UHFFFAOYSA-N
XLogP3.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 801055
ethyl (4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)acetate
CID 341388
Propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 734355
(4-Oxo-5,6,7,8-tetrahydro-4H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 772904
(3-Cyclohexyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triaza-fluoren-2-ylsulfanyl)-acetic acid ethyl ester
CID 1130551
ethyl 2-(4-oxo-6,7-dihydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3(5H)-yl)propanoate
CID 2791261
Propyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 2791262
2-(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid propyl ester
CID 2791823
Ethyl 3-(2-ethoxy-1-methyl-2-oxoethyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxylate
CID 2792868
ethyl N-{[3-(2-ethoxyethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl]carbonyl}glycinate
CID 3238462
(4-Oxo-5-phenyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid ethyl ester
CID 731309
2-(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-butyric acid methyl ester
CID 2791827

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 2790933) is cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn(C(C)C(=O)OC3CCCCC3)c(=O)c2c1C.
What is the InChIKey of cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is KLRIWKNTQFPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10-12(3)23-15-14(10)16(20)19(9-18-15)11(2)17(21)22-13-7-5-4-6-8-13/h9,11,13H,4-8H2,1-3H3.
What are the key properties of cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 334.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 2790933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).