3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide

C18H19N3OS — CID 118738030

IUPAC3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide
SMILESCC1(C)Cc2c(-c3cc4ccccc4s3)n[nH]c2C(C(N)=O)C1
InChIInChI=1S/C18H19N3OS/c1-18(2)8-11-15(12(9-18)17(19)22)20-21-16(11)14-7-10-5-3-4-6-13(10)23-14/h3-7,12H,8-9H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYECULBXNBHOEFP-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.83
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide

3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide (PubChem CID 118738030) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide
PubChem CID118738030
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide
SMILESCC1(C)Cc2c(-c3cc4ccccc4s3)n[nH]c2C(C(N)=O)C1
InChIInChI=1S/C18H19N3OS/c1-18(2)8-11-15(12(9-18)17(19)22)20-21-16(11)14-7-10-5-3-4-6-13(10)23-14/h3-7,12H,8-9H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYECULBXNBHOEFP-UHFFFAOYSA-N
XLogP3.83
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide (CID 118738030) is 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide is CC1(C)Cc2c(-c3cc4ccccc4s3)n[nH]c2C(C(N)=O)C1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide?
The InChIKey is YECULBXNBHOEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-18(2)8-11-15(12(9-18)17(19)22)20-21-16(11)14-7-10-5-3-4-6-13(10)23-14/h3-7,12H,8-9H2,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide?
3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-5,5-dimethyl-1,4,6,7-tetrahydroindazole-7-carboxamide is sourced from PubChem (CID 118738030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).