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

C27H30N2O11S2 — CID 4863589

IUPACethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H30N2O11S2/c1-6-36-26(35)21-19(18-10-8-7-9-11-18)13-42-25(21)29-27(41)28-24(34)23(40-17(5)33)22(39-16(4)32)20(38-15(3)31)12-37-14(2)30/h7-11,13,20,22-23H,6,12H2,1-5H3,(H2,28,29,34,41)
InChIKeyKDUDGSLOOZEHLC-UHFFFAOYSA-N
MW622.67 g/mol
LogP2.76
Rot. Bonds12

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

ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 4863589) has the molecular formula C27H30N2O11S2 and a molecular weight of 622.67 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID4863589
Molecular FormulaC27H30N2O11S2
Molecular Weight622.67 g/mol
Exact Mass622.13
IUPAC Nameethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H30N2O11S2/c1-6-36-26(35)21-19(18-10-8-7-9-11-18)13-42-25(21)29-27(41)28-24(34)23(40-17(5)33)22(39-16(4)32)20(38-15(3)31)12-37-14(2)30/h7-11,13,20,22-23H,6,12H2,1-5H3,(H2,28,29,34,41)
InChIKeyKDUDGSLOOZEHLC-UHFFFAOYSA-N
XLogP2.76
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(4-ethoxyphenyl)-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate
CID 4863594
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
CID 99693639
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174432
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate (CID 4863589) is ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)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-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is KDUDGSLOOZEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O11S2/c1-6-36-26(35)21-19(18-10-8-7-9-11-18)13-42-25(21)29-27(41)28-24(34)23(40-17(5)33)22(39-16(4)32)20(38-15(3)31)12-37-14(2)30/h7-11,13,20,22-23H,6,12H2,1-5H3,(H2,28,29,34,41).
What are the key properties of ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 622.67 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(2,3,4,5-tetraacetyloxypentanoylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4863589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).