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

C17H22N2O3S — CID 733684

IUPACcyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCCc1cc2c(=O)n([C@@H](C)C(=O)OC3CCCCC3)cnc2s1
InChIInChI=1S/C17H22N2O3S/c1-3-13-9-14-15(23-13)18-10-19(16(14)20)11(2)17(21)22-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyICBVFWNIRNEZJP-NSHDSACASA-N
MW334.44 g/mol
LogP3.46
Rot. Bonds4

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

cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 733684) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID733684
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namecyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCCc1cc2c(=O)n([C@@H](C)C(=O)OC3CCCCC3)cnc2s1
InChIInChI=1S/C17H22N2O3S/c1-3-13-9-14-15(23-13)18-10-19(16(14)20)11(2)17(21)22-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyICBVFWNIRNEZJP-NSHDSACASA-N
XLogP3.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

methyl 3-(1-cyclohexyloxy-1-oxopropan-2-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3412984
propan-2-yl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4151061
(2S)-N-(2-ethoxyphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7729683
3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
CID 82032549
[(1R,3R)-3-methylcyclohexyl] 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747461
(2R)-N-(2-chlorophenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730262
(2S)-N-(5-chloro-2-methylphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730518
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639367
6-ethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94014943
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 55847097
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18203087
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoic acid
CID 82146687

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 733684) is cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is CCc1cc2c(=O)n([C@@H](C)C(=O)OC3CCCCC3)cnc2s1.
What is the InChIKey of cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is ICBVFWNIRNEZJP-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-13-9-14-15(23-13)18-10-19(16(14)20)11(2)17(21)22-12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 334.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 733684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).