N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H17N5O2S — CID 39338475

IUPACN-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H17N5O2S/c1-20-7-6-14-12(19)11-9-4-2-3-5-10(9)21-13(11)18-8-15-16-17-18/h8H,2-7H2,1H3,(H,14,19)
InChIKeyVCMNVEAGLDQJAA-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.98
Rot. Bonds5

About N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 39338475) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID39338475
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C13H17N5O2S/c1-20-7-6-14-12(19)11-9-4-2-3-5-10(9)21-13(11)18-8-15-16-17-18/h8H,2-7H2,1H3,(H,14,19)
InChIKeyVCMNVEAGLDQJAA-UHFFFAOYSA-N
XLogP0.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 39338475) is N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VCMNVEAGLDQJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-20-7-6-14-12(19)11-9-4-2-3-5-10(9)21-13(11)18-8-15-16-17-18/h8H,2-7H2,1H3,(H,14,19).
What are the key properties of N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 39338475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).