N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C11H11N5OS — CID 78993604

IUPACN-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1nn[nH]n1)C1CSc2ccccc21
InChIInChI=1S/C11H11N5OS/c17-11(12-5-10-13-15-16-14-10)8-6-18-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,17)(H,13,14,15,16)
InChIKeyYSBBXPBOJNIKGP-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.71
Rot. Bonds3

About N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 78993604) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID78993604
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC NameN-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1nn[nH]n1)C1CSc2ccccc21
InChIInChI=1S/C11H11N5OS/c17-11(12-5-10-13-15-16-14-10)8-6-18-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,17)(H,13,14,15,16)
InChIKeyYSBBXPBOJNIKGP-UHFFFAOYSA-N
XLogP0.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 78993604) is N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCc1nn[nH]n1)C1CSc2ccccc21.
What is the InChIKey of N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is YSBBXPBOJNIKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c17-11(12-5-10-13-15-16-14-10)8-6-18-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,12,17)(H,13,14,15,16).
What are the key properties of N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78993604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).