ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N5O4S — CID 1140132

IUPACethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(-n3cnnn3)c2)sc2c1CCCC2
InChIInChI=1S/C20H21N5O4S/c1-2-28-20(27)18-15-8-3-4-9-16(15)30-19(18)22-17(26)11-29-14-7-5-6-13(10-14)25-12-21-23-24-25/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,26)
InChIKeyJJLNZZFOWJGJAG-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.80
Rot. Bonds7

About ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1140132) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1140132
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Nameethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(-n3cnnn3)c2)sc2c1CCCC2
InChIInChI=1S/C20H21N5O4S/c1-2-28-20(27)18-15-8-3-4-9-16(15)30-19(18)22-17(26)11-29-14-7-5-6-13(10-14)25-12-21-23-24-25/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,26)
InChIKeyJJLNZZFOWJGJAG-UHFFFAOYSA-N
XLogP2.80
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 647106
[3-(Tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998845
Ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 24981309
Ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1256896
Ethyl 2-[2-[4-(tetrazol-1-yl)benzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16288740
Ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2617731
4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 55881115
Ethyl 4-(4-methoxyphenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 1633062
ethyl 2-[({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 1826751
methyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25520959
N-(4-ethoxyphenyl)-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide
CID 49654185
N-(2,5-dimethoxyphenyl)-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide
CID 51048688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1140132) is ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cccc(-n3cnnn3)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JJLNZZFOWJGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-2-28-20(27)18-15-8-3-4-9-16(15)30-19(18)22-17(26)11-29-14-7-5-6-13(10-14)25-12-21-23-24-25/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1140132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).