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

C17H16N4O3S3 — CID 2120556

IUPACethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C17H16N4O3S3/c1-2-24-15(23)14-11(8-12(26-14)10-6-4-3-5-7-10)19-13(22)9-25-17-21-20-16(18)27-17/h3-8H,2,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyDSTDMKWOUDLLAZ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.76
Rot. Bonds7

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

ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 2120556) has the molecular formula C17H16N4O3S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID2120556
Molecular FormulaC17H16N4O3S3
Molecular Weight420.54 g/mol
Exact Mass420.04
IUPAC Nameethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(N)s1
InChIInChI=1S/C17H16N4O3S3/c1-2-24-15(23)14-11(8-12(26-14)10-6-4-3-5-7-10)19-13(22)9-25-17-21-20-16(18)27-17/h3-8H,2,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyDSTDMKWOUDLLAZ-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 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16530589
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
ethyl 3-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16511424
ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16542790
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
CID 41324904
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 4855694
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 2120556) is ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(N)s1.
What is the InChIKey of ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is DSTDMKWOUDLLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S3/c1-2-24-15(23)14-11(8-12(26-14)10-6-4-3-5-7-10)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 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-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 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 2120556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).