ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate

C16H13BrN6O2S — CID 38954007

IUPACethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1Cn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrN6O2S/c1-2-25-16(24)13-12(11(7-18)14(19)26-13)8-23-21-15(20-22-23)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3
InChIKeyVSUCYVMBKRJNPB-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.84
Rot. Bonds5

About ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate (PubChem CID 38954007) has the molecular formula C16H13BrN6O2S and a molecular weight of 433.29 g/mol. Its IUPAC name is ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate
PubChem CID38954007
Molecular FormulaC16H13BrN6O2S
Molecular Weight433.29 g/mol
Exact Mass432.00
IUPAC Nameethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1Cn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrN6O2S/c1-2-25-16(24)13-12(11(7-18)14(19)26-13)8-23-21-15(20-22-23)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3
InChIKeyVSUCYVMBKRJNPB-UHFFFAOYSA-N
XLogP2.84
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate (CID 38954007) is ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1Cn1nnc(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is VSUCYVMBKRJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O2S/c1-2-25-16(24)13-12(11(7-18)14(19)26-13)8-23-21-15(20-22-23)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3.
What are the key properties of ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 433.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 38954007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).