ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate

C16H15N5O3S2 — CID 25231506

IUPACethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2nnc(NC(=O)c3ccccc3)s2)c1N
InChIInChI=1S/C16H15N5O3S2/c1-2-24-15(23)9-10(17)11(25-12(9)18)14-20-21-16(26-14)19-13(22)8-6-4-3-5-7-8/h3-7H,2,17-18H2,1H3,(H,19,21,22)
InChIKeyGNYCEYFLEOTWPC-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate

ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate (PubChem CID 25231506) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate
PubChem CID25231506
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Nameethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2nnc(NC(=O)c3ccccc3)s2)c1N
InChIInChI=1S/C16H15N5O3S2/c1-2-24-15(23)9-10(17)11(25-12(9)18)14-20-21-16(26-14)19-13(22)8-6-4-3-5-7-8/h3-7H,2,17-18H2,1H3,(H,19,21,22)
InChIKeyGNYCEYFLEOTWPC-UHFFFAOYSA-N
XLogP2.86
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4222808
ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
CID 3119760
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
N-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 15836222
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate (CID 25231506) is ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(-c2nnc(NC(=O)c3ccccc3)s2)c1N.
What is the InChIKey of ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate?
The InChIKey is GNYCEYFLEOTWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-2-24-15(23)9-10(17)11(25-12(9)18)14-20-21-16(26-14)19-13(22)8-6-4-3-5-7-8/h3-7H,2,17-18H2,1H3,(H,19,21,22).
What are the key properties of ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate?
ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 25231506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).