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

C19H19N5O3S — CID 1256896

IUPACethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S/c1-2-27-19(26)16-14-5-3-4-6-15(14)28-18(16)21-17(25)12-7-9-13(10-8-12)24-11-20-22-23-24/h7-11H,2-6H2,1H3,(H,21,25)
InChIKeyFHUIDUXZHWZMJE-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.03
Rot. Bonds5

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

ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1256896) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1256896
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2
InChIInChI=1S/C19H19N5O3S/c1-2-27-19(26)16-14-5-3-4-6-15(14)28-18(16)21-17(25)12-7-9-13(10-8-12)24-11-20-22-23-24/h7-11H,2-6H2,1H3,(H,21,25)
InChIKeyFHUIDUXZHWZMJE-UHFFFAOYSA-N
XLogP3.03
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1256896) is ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FHUIDUXZHWZMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-27-19(26)16-14-5-3-4-6-15(14)28-18(16)21-17(25)12-7-9-13(10-8-12)24-11-20-22-23-24/h7-11H,2-6H2,1H3,(H,21,25).
What are the key properties of ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(tetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1256896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).