ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C13H16N4O2S — CID 95982195

IUPACethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cnnn2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C13H16N4O2S/c1-3-19-13(18)11-9-5-4-8(2)6-10(9)20-12(11)17-7-14-15-16-17/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyKEWIVVZFNUYRFC-MRVPVSSYSA-N
MW292.36 g/mol
LogP2.03
Rot. Bonds3

About ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95982195) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95982195
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cnnn2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C13H16N4O2S/c1-3-19-13(18)11-9-5-4-8(2)6-10(9)20-12(11)17-7-14-15-16-17/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyKEWIVVZFNUYRFC-MRVPVSSYSA-N
XLogP2.03
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1084811
ethyl (6R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124718841
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
4-O-ethyl 2-O-methyl 3-methyl-5-(tetrazol-1-yl)thiophene-2,4-dicarboxylate
CID 132558107
ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6550724
ethyl (6R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132581
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95982195) is ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2cnnn2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KEWIVVZFNUYRFC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-19-13(18)11-9-5-4-8(2)6-10(9)20-12(11)17-7-14-15-16-17/h7-8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95982195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).