ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C17H16N4O3S3 — CID 2462841

IUPACethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C17H16N4O3S3/c1-2-24-15(23)11-8-12(10-6-4-3-5-7-10)26-14(11)19-13(22)9-25-17-21-20-16(18)27-17/h3-8H,2,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyZXNBBWOEIAOFTG-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.76
Rot. Bonds7

About ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2462841) has the molecular formula C17H16N4O3S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2462841
Molecular FormulaC17H16N4O3S3
Molecular Weight420.54 g/mol
Exact Mass420.04
IUPAC Nameethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C17H16N4O3S3/c1-2-24-15(23)11-8-12(10-6-4-3-5-7-10)26-14(11)19-13(22)9-25-17-21-20-16(18)27-17/h3-8H,2,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyZXNBBWOEIAOFTG-UHFFFAOYSA-N
XLogP3.76
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Ethyl 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylate
CID 759955
2-[[Oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester
CID 870240
Methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 762489
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Ethyl 5'-pivalamido-[2,3'-bithiophene]-4'-carboxylate
CID 917279
2-[2-(5-Benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 1162767
Ethyl 4-(5-methylthiophen-2-yl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1529015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2462841) is ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1.
What is the InChIKey of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is ZXNBBWOEIAOFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S3/c1-2-24-15(23)11-8-12(10-6-4-3-5-7-10)26-14(11)19-13(22)9-25-17-21-20-16(18)27-17/h3-8H,2,9H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2462841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).