methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate

C14H16O4S — CID 11044162

IUPACmethyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1C(=O)c1cccs1
InChIInChI=1S/C14H16O4S/c1-18-13(16)8-10-9(4-2-5-11(10)15)14(17)12-6-3-7-19-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m1/s1
InChIKeyZQQRBNFKQKOTIP-ZJUUUORDSA-N
MW280.34 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate

methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate (PubChem CID 11044162) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate
PubChem CID11044162
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namemethyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1C(=O)c1cccs1
InChIInChI=1S/C14H16O4S/c1-18-13(16)8-10-9(4-2-5-11(10)15)14(17)12-6-3-7-19-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m1/s1
InChIKeyZQQRBNFKQKOTIP-ZJUUUORDSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate with MolForge

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Related Compounds

methyl 2-[cyclopentyl(thiophene-2-carbonyl)amino]acetate
CID 80709531
dimethyl 3-[4-[[2-(thiophene-2-carbonyl)cyclohexanecarbonyl]amino]pyrazol-1-yl]pentanedioate
CID 4657640
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321
azepan-2-yl(thiophen-2-yl)methanone
CID 116582716
methyl 4-oxo-3-(propan-2-ylamino)-4-thiophen-2-ylbutanoate
CID 82348614
(1-methoxycyclobutyl)-thiophen-2-ylmethanone
CID 116707010
[(2S)-pyrrolidin-2-yl]-thiophen-2-ylmethanone
CID 42076584
N-(2-methoxycyclopentyl)thiophene-2-carboxamide
CID 64592899
[1-(4-methoxybenzoyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394349
2-cyclopentylsulfanyl-1-thiophen-2-ylethanone
CID 2341406
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752677
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate (CID 11044162) is methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate is COC(=O)C[C@@H]1C(=O)CCC[C@H]1C(=O)c1cccs1.
What is the InChIKey of methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate?
The InChIKey is ZQQRBNFKQKOTIP-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16O4S/c1-18-13(16)8-10-9(4-2-5-11(10)15)14(17)12-6-3-7-19-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate?
methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate has a molecular weight of 280.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6R)-2-oxo-6-(thiophene-2-carbonyl)cyclohexyl]acetate is sourced from PubChem (CID 11044162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).