ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate

C19H19N5O4S — CID 651347

IUPACethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C19H19N5O4S/c1-4-28-19(27)15-11(2)16(12(3)25)29-18(15)20-14(26)10-24-22-17(21-23-24)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,20,26)
InChIKeyWJJXNBRIYRNCTB-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.73
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 651347) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID651347
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C
InChIInChI=1S/C19H19N5O4S/c1-4-28-19(27)15-11(2)16(12(3)25)29-18(15)20-14(26)10-24-22-17(21-23-24)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,20,26)
InChIKeyWJJXNBRIYRNCTB-UHFFFAOYSA-N
XLogP2.73
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 651347) is ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3)n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WJJXNBRIYRNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-4-28-19(27)15-11(2)16(12(3)25)29-18(15)20-14(26)10-24-22-17(21-23-24)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,20,26).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 651347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).