ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate

C29H34N2O12S2 — CID 4863594

IUPACethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=S)NC(=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C29H34N2O12S2/c1-7-38-20-11-9-19(10-12-20)21-14-45-27(23(21)28(37)39-8-2)31-29(44)30-26(36)25(43-18(6)35)24(42-17(5)34)22(41-16(4)33)13-40-15(3)32/h9-12,14,22,24-25H,7-8,13H2,1-6H3,(H2,30,31,36,44)
InChIKeyHENLSKAXNRPKGQ-UHFFFAOYSA-N
MW666.73 g/mol
LogP3.16
Rot. Bonds14

About ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 4863594) has the molecular formula C29H34N2O12S2 and a molecular weight of 666.73 g/mol. Its IUPAC name is ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID4863594
Molecular FormulaC29H34N2O12S2
Molecular Weight666.73 g/mol
Exact Mass666.16
IUPAC Nameethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=S)NC(=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C29H34N2O12S2/c1-7-38-20-11-9-19(10-12-20)21-14-45-27(23(21)28(37)39-8-2)31-29(44)30-26(36)25(43-18(6)35)24(42-17(5)34)22(41-16(4)33)13-40-15(3)32/h9-12,14,22,24-25H,7-8,13H2,1-6H3,(H2,30,31,36,44)
InChIKeyHENLSKAXNRPKGQ-UHFFFAOYSA-N
XLogP3.16
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
CID 4863589
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
CID 99693639
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
CID 98342150
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate (CID 4863594) is ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=S)NC(=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is HENLSKAXNRPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O12S2/c1-7-38-20-11-9-19(10-12-20)21-14-45-27(23(21)28(37)39-8-2)31-29(44)30-26(36)25(43-18(6)35)24(42-17(5)34)22(41-16(4)33)13-40-15(3)32/h9-12,14,22,24-25H,7-8,13H2,1-6H3,(H2,30,31,36,44).
What are the key properties of ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).