ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate

C16H13ClN6O3S — CID 39016533

IUPACethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1Cn1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C16H13ClN6O3S/c1-2-26-15(24)13-10(9(7-18)14(19)27-13)8-22-16(25)23(21-20-22)12-6-4-3-5-11(12)17/h3-6H,2,8,19H2,1H3
InChIKeyFRBCDJVEGDBLJV-UHFFFAOYSA-N
MW404.84 g/mol
LogP1.82
Rot. Bonds5

About ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate (PubChem CID 39016533) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
PubChem CID39016533
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Nameethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1Cn1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C16H13ClN6O3S/c1-2-26-15(24)13-10(9(7-18)14(19)27-13)8-22-16(25)23(21-20-22)12-6-4-3-5-11(12)17/h3-6H,2,8,19H2,1H3
InChIKeyFRBCDJVEGDBLJV-UHFFFAOYSA-N
XLogP1.82
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate (CID 39016533) is ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1Cn1nnn(-c2ccccc2Cl)c1=O.
What is the InChIKey of ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is FRBCDJVEGDBLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c1-2-26-15(24)13-10(9(7-18)14(19)27-13)8-22-16(25)23(21-20-22)12-6-4-3-5-11(12)17/h3-6H,2,8,19H2,1H3.
What are the key properties of ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 404.84 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 39016533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).