1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea

C21H17N5OS — CID 58135454

IUPAC1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc3c(NC(=O)NCCc4cccs4)n[nH]c3c2)c1
InChIInChI=1S/C21H17N5OS/c22-13-14-3-1-4-15(11-14)16-6-7-18-19(12-16)25-26-20(18)24-21(27)23-9-8-17-5-2-10-28-17/h1-7,10-12H,8-9H2,(H3,23,24,25,26,27)
InChIKeyTYEBIYKNBQYFGE-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.53
Rot. Bonds5

About 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea

1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 58135454) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID58135454
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc3c(NC(=O)NCCc4cccs4)n[nH]c3c2)c1
InChIInChI=1S/C21H17N5OS/c22-13-14-3-1-4-15(11-14)16-6-7-18-19(12-16)25-26-20(18)24-21(27)23-9-8-17-5-2-10-28-17/h1-7,10-12H,8-9H2,(H3,23,24,25,26,27)
InChIKeyTYEBIYKNBQYFGE-UHFFFAOYSA-N
XLogP4.53
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea (CID 58135454) is 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea is N#Cc1cccc(-c2ccc3c(NC(=O)NCCc4cccs4)n[nH]c3c2)c1.
What is the InChIKey of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is TYEBIYKNBQYFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c22-13-14-3-1-4-15(11-14)16-6-7-18-19(12-16)25-26-20(18)24-21(27)23-9-8-17-5-2-10-28-17/h1-7,10-12H,8-9H2,(H3,23,24,25,26,27).
What are the key properties of 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea?
1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 387.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 58135454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).