(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19N5O3S — CID 18198963

IUPAC(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCc1nnnn1-c1ccccc1)CCCC2
InChIInChI=1S/C19H19N5O3S/c1-12(25)20-18-17(14-9-5-6-10-15(14)28-18)19(26)27-11-16-21-22-23-24(16)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25)
InChIKeyFGBHASPTPRQOCY-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.92
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18198963) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18198963
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCc1nnnn1-c1ccccc1)CCCC2
InChIInChI=1S/C19H19N5O3S/c1-12(25)20-18-17(14-9-5-6-10-15(14)28-18)19(26)27-11-16-21-22-23-24(16)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25)
InChIKeyFGBHASPTPRQOCY-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18198963) is (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCc1nnnn1-c1ccccc1)CCCC2.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FGBHASPTPRQOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12(25)20-18-17(14-9-5-6-10-15(14)28-18)19(26)27-11-16-21-22-23-24(16)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,25).
What are the key properties of (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
(1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18198963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).