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

C15H19N5O2S — CID 42653938

IUPACN-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C15H19N5O2S/c21-14(16-8-10-4-3-7-22-10)13-11-5-1-2-6-12(11)23-15(13)20-9-17-18-19-20/h9-10H,1-8H2,(H,16,21)
InChIKeyRHSUDUBPVHNKGL-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.51
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 42653938) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID42653938
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1c(-n2cnnn2)sc2c1CCCC2
InChIInChI=1S/C15H19N5O2S/c21-14(16-8-10-4-3-7-22-10)13-11-5-1-2-6-12(11)23-15(13)20-9-17-18-19-20/h9-10H,1-8H2,(H,16,21)
InChIKeyRHSUDUBPVHNKGL-UHFFFAOYSA-N
XLogP1.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 42653938) is N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CCCO1)c1c(-n2cnnn2)sc2c1CCCC2.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RHSUDUBPVHNKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c21-14(16-8-10-4-3-7-22-10)13-11-5-1-2-6-12(11)23-15(13)20-9-17-18-19-20/h9-10H,1-8H2,(H,16,21).
What are the key properties of N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 333.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 42653938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).