[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea

C22H16N4OS — CID 59023804

IUPAC[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea
SMILESNC(=O)Nc1cccc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c1
InChIInChI=1S/C22H16N4OS/c23-22(27)25-17-6-3-5-13(9-17)15-8-16-12-24-26-21(16)18(10-15)20-11-14-4-1-2-7-19(14)28-20/h1-12H,(H,24,26)(H3,23,25,27)
InChIKeyIEMWYFBTWCVQEJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.60
Rot. Bonds3

About [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea

[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea (PubChem CID 59023804) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea
PubChem CID59023804
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea
SMILESNC(=O)Nc1cccc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c1
InChIInChI=1S/C22H16N4OS/c23-22(27)25-17-6-3-5-13(9-17)15-8-16-12-24-26-21(16)18(10-15)20-11-14-4-1-2-7-19(14)28-20/h1-12H,(H,24,26)(H3,23,25,27)
InChIKeyIEMWYFBTWCVQEJ-UHFFFAOYSA-N
XLogP5.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea?
The IUPAC name of [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea (CID 59023804) is [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea.
What is the SMILES notation for [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea?
The canonical SMILES for [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea is NC(=O)Nc1cccc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c1.
What is the InChIKey of [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea?
The InChIKey is IEMWYFBTWCVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c23-22(27)25-17-6-3-5-13(9-17)15-8-16-12-24-26-21(16)18(10-15)20-11-14-4-1-2-7-19(14)28-20/h1-12H,(H,24,26)(H3,23,25,27).
What are the key properties of [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea?
[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea has a molecular weight of 384.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea is sourced from PubChem (CID 59023804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).