ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C23H27NO7S — CID 55569014

IUPACethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1(O)CCCCC1
InChIInChI=1S/C23H27NO7S/c1-3-30-21(26)19-17(15-7-9-16(29-2)10-8-15)14-32-20(19)24-18(25)13-31-22(27)23(28)11-5-4-6-12-23/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,24,25)
InChIKeyANZHTCPSVIBHLB-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 55569014) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID55569014
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Nameethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1(O)CCCCC1
InChIInChI=1S/C23H27NO7S/c1-3-30-21(26)19-17(15-7-9-16(29-2)10-8-15)14-32-20(19)24-18(25)13-31-22(27)23(28)11-5-4-6-12-23/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,24,25)
InChIKeyANZHTCPSVIBHLB-UHFFFAOYSA-N
XLogP3.78
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 24590679
ethyl 4-(4-methoxyphenyl)-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 43027564
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 55569014) is ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COC(=O)C1(O)CCCCC1.
What is the InChIKey of ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is ANZHTCPSVIBHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-3-30-21(26)19-17(15-7-9-16(29-2)10-8-15)14-32-20(19)24-18(25)13-31-22(27)23(28)11-5-4-6-12-23/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 55569014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).