ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N4O2S — CID 19166757

IUPACethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCn2nnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C18H20N4O2S/c1-2-24-18(23)16-12-7-3-6-10-15(12)25-17(16)19-11-22-14-9-5-4-8-13(14)20-21-22/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyUNPRHQKLKKVHJS-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19166757) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19166757
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCn2nnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C18H20N4O2S/c1-2-24-18(23)16-12-7-3-6-10-15(12)25-17(16)19-11-22-14-9-5-4-8-13(14)20-21-22/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyUNPRHQKLKKVHJS-UHFFFAOYSA-N
XLogP3.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408
propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1256865
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110826830
ethyl 2-(3-indol-1-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560688
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17392115
ethyl 2-[[2-(3-formylindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198330
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19166757) is ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NCn2nnc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UNPRHQKLKKVHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-24-18(23)16-12-7-3-6-10-15(12)25-17(16)19-11-22-14-9-5-4-8-13(14)20-21-22/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19166757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).