ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C29H31N3O7S2 — CID 5006035

IUPACethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2cc(OCC)c(OCC)c(OCC)c2)o1
InChIInChI=1S/C29H31N3O7S2/c1-5-35-21-14-19(15-22(36-6-2)25(21)37-7-3)26-31-32-29(39-26)41-17-23(33)30-27-24(28(34)38-8-4)20(16-40-27)18-12-10-9-11-13-18/h9-16H,5-8,17H2,1-4H3,(H,30,33)
InChIKeyKDQVUDKBOPMJJD-UHFFFAOYSA-N
MW597.72 g/mol
LogP6.57
Rot. Bonds14

About ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 5006035) has the molecular formula C29H31N3O7S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID5006035
Molecular FormulaC29H31N3O7S2
Molecular Weight597.72 g/mol
Exact Mass597.16
IUPAC Nameethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2cc(OCC)c(OCC)c(OCC)c2)o1
InChIInChI=1S/C29H31N3O7S2/c1-5-35-21-14-19(15-22(36-6-2)25(21)37-7-3)26-31-32-29(39-26)41-17-23(33)30-27-24(28(34)38-8-4)20(16-40-27)18-12-10-9-11-13-18/h9-16H,5-8,17H2,1-4H3,(H,30,33)
InChIKeyKDQVUDKBOPMJJD-UHFFFAOYSA-N
XLogP6.57
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5166709
ethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3388435
ethyl 2-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
ethyl 2-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3167643
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3551091
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19731940
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 1181757
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3494568
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 5006035) is ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2cc(OCC)c(OCC)c(OCC)c2)o1.
What is the InChIKey of ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KDQVUDKBOPMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S2/c1-5-35-21-14-19(15-22(36-6-2)25(21)37-7-3)26-31-32-29(39-26)41-17-23(33)30-27-24(28(34)38-8-4)20(16-40-27)18-12-10-9-11-13-18/h9-16H,5-8,17H2,1-4H3,(H,30,33).
What are the key properties of ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5006035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).