(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate

C17H18N4O2S — CID 18199317

IUPAC(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCc2nnnn2-c2ccccc2)sc1C
InChIInChI=1S/C17H18N4O2S/c1-3-7-13-10-15(24-12(13)2)17(22)23-11-16-18-19-20-21(16)14-8-5-4-6-9-14/h4-6,8-10H,3,7,11H2,1-2H3
InChIKeyJOLKIBNRLHVIEL-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.34
Rot. Bonds6

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

(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 18199317) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID18199317
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCc2nnnn2-c2ccccc2)sc1C
InChIInChI=1S/C17H18N4O2S/c1-3-7-13-10-15(24-12(13)2)17(22)23-11-16-18-19-20-21(16)14-8-5-4-6-9-14/h4-6,8-10H,3,7,11H2,1-2H3
InChIKeyJOLKIBNRLHVIEL-UHFFFAOYSA-N
XLogP3.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18145271
(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 24501181
(1-propyltetrazol-5-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 55400115
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
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CID 27721163
(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 39967249
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
(1-phenyltetrazol-5-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 56528458
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8934004

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate (CID 18199317) is (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCc2nnnn2-c2ccccc2)sc1C.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is JOLKIBNRLHVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-7-13-10-15(24-12(13)2)17(22)23-11-16-18-19-20-21(16)14-8-5-4-6-9-14/h4-6,8-10H,3,7,11H2,1-2H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.34, 6 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-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 18199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).