N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide

C19H21N3OS — CID 90378366

IUPACN-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2ccccc2c1C)C1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21N3OS/c1-3-22(14-8-9-16-13(10-14)11-20-21-16)19(23)18-12(2)15-6-4-5-7-17(15)24-18/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyMDMHQOLLHRFBTQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.95
Rot. Bonds3

About N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide

N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 90378366) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID90378366
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2ccccc2c1C)C1CCc2[nH]ncc2C1
InChIInChI=1S/C19H21N3OS/c1-3-22(14-8-9-16-13(10-14)11-20-21-16)19(23)18-12(2)15-6-4-5-7-17(15)24-18/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyMDMHQOLLHRFBTQ-UHFFFAOYSA-N
XLogP3.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide (CID 90378366) is N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide is CCN(C(=O)c1sc2ccccc2c1C)C1CCc2[nH]ncc2C1.
What is the InChIKey of N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is MDMHQOLLHRFBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-22(14-8-9-16-13(10-14)11-20-21-16)19(23)18-12(2)15-6-4-5-7-17(15)24-18/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide?
N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90378366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).