ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C17H14BrN3O3S3 — CID 2532050

IUPACethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C17H14BrN3O3S3/c1-2-24-16(23)13-12(10-6-4-3-5-7-10)14(18)27-15(13)20-11(22)8-25-17-21-19-9-26-17/h3-7,9H,2,8H2,1H3,(H,20,22)
InChIKeyPNOFQRJQGWDGEO-UHFFFAOYSA-N
MW484.42 g/mol
LogP4.94
Rot. Bonds7

About ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2532050) has the molecular formula C17H14BrN3O3S3 and a molecular weight of 484.42 g/mol. Its IUPAC name is ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2532050
Molecular FormulaC17H14BrN3O3S3
Molecular Weight484.42 g/mol
Exact Mass482.94
IUPAC Nameethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C17H14BrN3O3S3/c1-2-24-16(23)13-12(10-6-4-3-5-7-10)14(18)27-15(13)20-11(22)8-25-17-21-19-9-26-17/h3-7,9H,2,8H2,1H3,(H,20,22)
InChIKeyPNOFQRJQGWDGEO-UHFFFAOYSA-N
XLogP4.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 42041710
ethyl 5-methyl-4-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16529698
ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2409187
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 4-(furan-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 7499713
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
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-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2532050) is ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(Br)c1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PNOFQRJQGWDGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S3/c1-2-24-16(23)13-12(10-6-4-3-5-7-10)14(18)27-15(13)20-11(22)8-25-17-21-19-9-26-17/h3-7,9H,2,8H2,1H3,(H,20,22).
What are the key properties of ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2532050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).