methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H21NO5S — CID 7932256

IUPACmethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC=CCC2)sc(C)c1C
InChIInChI=1S/C17H21NO5S/c1-10-11(2)24-15(14(10)17(21)22-3)18-13(19)9-23-16(20)12-7-5-4-6-8-12/h4-5,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyPDWXEUSKHZGQLZ-GFCCVEGCSA-N
MW351.42 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7932256) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7932256
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC=CCC2)sc(C)c1C
InChIInChI=1S/C17H21NO5S/c1-10-11(2)24-15(14(10)17(21)22-3)18-13(19)9-23-16(20)12-7-5-4-6-8-12/h4-5,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyPDWXEUSKHZGQLZ-GFCCVEGCSA-N
XLogP2.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3883472
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684223
ethyl 2-[[2-(3-cyclohexylpropanoyloxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3275238
methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42969892
[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566772
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
ethyl 2-[[2-[(1R)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 7949098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7932256) is methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@@H]2CC=CCC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PDWXEUSKHZGQLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-10-11(2)24-15(14(10)17(21)22-3)18-13(19)9-23-16(20)12-7-5-4-6-8-12/h4-5,12H,6-9H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7932256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).