N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide

C22H19N3O2S2 — CID 70955665

IUPACN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide
SMILESCOc1c(NC(=O)CC2CC=CS2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C22H19N3O2S2/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/h2-5,7-11,14H,6,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyHUSSCLURTYRTQL-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.80
Rot. Bonds5

About N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide

N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide (PubChem CID 70955665) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide
PubChem CID70955665
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide
SMILESCOc1c(NC(=O)CC2CC=CS2)ccc2[nH]nc(-c3cc4ccccc4s3)c12
InChIInChI=1S/C22H19N3O2S2/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/h2-5,7-11,14H,6,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyHUSSCLURTYRTQL-UHFFFAOYSA-N
XLogP5.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.80
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-(2,3-dihydrothiophen-2-yl)acetamide?
The IUPAC name of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide (CID 70955665) is N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide.
What is the SMILES notation for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide?
The canonical SMILES for N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide is COc1c(NC(=O)CC2CC=CS2)ccc2[nH]nc(-c3cc4ccccc4s3)c12.
What is the InChIKey of N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide?
The InChIKey is HUSSCLURTYRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/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/h2-5,7-11,14H,6,12H2,1H3,(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-(2,3-dihydrothiophen-2-yl)acetamide?
N-[3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazol-5-yl]-2-(2,3-dihydrothiophen-2-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 5.80, 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-(2,3-dihydrothiophen-2-yl)acetamide is sourced from PubChem (CID 70955665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).