(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

C16H16N4O2S — CID 18199288

IUPAC(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nnnn2-c2ccccc2)cc1C
InChIInChI=1S/C16H16N4O2S/c1-3-13-11(2)9-14(23-13)16(21)22-10-15-17-18-19-20(15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySOUPKQDFWQRZND-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.95
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 18199288) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID18199288
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2nnnn2-c2ccccc2)cc1C
InChIInChI=1S/C16H16N4O2S/c1-3-13-11(2)9-14(23-13)16(21)22-10-15-17-18-19-20(15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySOUPKQDFWQRZND-UHFFFAOYSA-N
XLogP2.95
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 18199288) is (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2nnnn2-c2ccccc2)cc1C.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is SOUPKQDFWQRZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-13-11(2)9-14(23-13)16(21)22-10-15-17-18-19-20(15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 18199288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).