N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C22H17N3O2S2 — CID 22261079

IUPACN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCOc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C22H17N3O2S2/c1-27-22-16(23-19(26)12-14-6-4-10-28-14)9-8-15-20(22)21(25-24-15)18-11-13-5-2-3-7-17(13)29-18/h2-11H,12H2,1H3,(H,23,26)(H,24,25)
InChIKeySPVASMLTEIHFTE-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.70
Rot. Bonds5

About N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 22261079) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID22261079
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCOc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C22H17N3O2S2/c1-27-22-16(23-19(26)12-14-6-4-10-28-14)9-8-15-20(22)21(25-24-15)18-11-13-5-2-3-7-17(13)29-18/h2-11H,12H2,1H3,(H,23,26)(H,24,25)
InChIKeySPVASMLTEIHFTE-UHFFFAOYSA-N
XLogP5.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 22261079) is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is COc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is SPVASMLTEIHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-27-22-16(23-19(26)12-14-6-4-10-28-14)9-8-15-20(22)21(25-24-15)18-11-13-5-2-3-7-17(13)29-18/h2-11H,12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 419.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 22261079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).