ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C17H15N3O3S3 — CID 2532272

IUPACethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1
InChIInChI=1S/C17H15N3O3S3/c1-2-23-16(22)14-12(11-6-4-3-5-7-11)8-24-15(14)19-13(21)9-25-17-20-18-10-26-17/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyCJCSLCOSUKQZRQ-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.17
Rot. Bonds7

About ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2532272) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2532272
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC Nameethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1
InChIInChI=1S/C17H15N3O3S3/c1-2-23-16(22)14-12(11-6-4-3-5-7-11)8-24-15(14)19-13(21)9-25-17-20-18-10-26-17/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyCJCSLCOSUKQZRQ-UHFFFAOYSA-N
XLogP4.17
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 4-(furan-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 7499713
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
ethyl 2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 135963813
ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532050
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19731940
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729397
ethyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19642444
ethyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3388435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2532272) is ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1.
What is the InChIKey of ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CJCSLCOSUKQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-2-23-16(22)14-12(11-6-4-3-5-7-11)8-24-15(14)19-13(21)9-25-17-20-18-10-26-17/h3-8,10H,2,9H2,1H3,(H,19,21).
What are the key properties of ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 405.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2532272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).