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

C16H23N5O2S — CID 39347530

IUPACN-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C16H23N5O2S/c1-11(2)23-9-5-8-17-15(22)14-12-6-3-4-7-13(12)24-16(14)21-10-18-19-20-21/h10-11H,3-9H2,1-2H3,(H,17,22)
InChIKeyZPVXNVKPCKXUEH-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.15
Rot. Bonds7

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

N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 39347530) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID39347530
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C16H23N5O2S/c1-11(2)23-9-5-8-17-15(22)14-12-6-3-4-7-13(12)24-16(14)21-10-18-19-20-21/h10-11H,3-9H2,1-2H3,(H,17,22)
InChIKeyZPVXNVKPCKXUEH-UHFFFAOYSA-N
XLogP2.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.15
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-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 39347530) is N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)OCCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZPVXNVKPCKXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11(2)23-9-5-8-17-15(22)14-12-6-3-4-7-13(12)24-16(14)21-10-18-19-20-21/h10-11H,3-9H2,1-2H3,(H,17,22).
What are the key properties of N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 39347530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).