2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate

C15H15N3O2S — CID 86893334

IUPAC2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCc2ccc3n[nH]nc3c2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-3-11-7-14(21-9(11)2)15(19)20-8-10-4-5-12-13(6-10)17-18-16-12/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyPCQKOLQXBPSINL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.25
Rot. Bonds4

About 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate

2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 86893334) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID86893334
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCc2ccc3n[nH]nc3c2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-3-11-7-14(21-9(11)2)15(19)20-8-10-4-5-12-13(6-10)17-18-16-12/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyPCQKOLQXBPSINL-UHFFFAOYSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801098
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801038
2H-benzotriazol-5-ylmethyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 86964599
2H-benzotriazol-5-ylmethyl 2-chloropyridine-3-carboxylate
CID 71988065
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847473
2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate
CID 95311717
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801126
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801042
2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate
CID 95598814
[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847482

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate (CID 86893334) is 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OCc2ccc3n[nH]nc3c2)sc1C.
What is the InChIKey of 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is PCQKOLQXBPSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-11-7-14(21-9(11)2)15(19)20-8-10-4-5-12-13(6-10)17-18-16-12/h4-7H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate?
2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 86893334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).