3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea

C22H25N5OS — CID 59024041

IUPAC3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C22H25N5OS/c1-26(2)9-6-10-27(3)22(28)24-17-11-16-14-23-25-21(16)18(13-17)20-12-15-7-4-5-8-19(15)29-20/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyPRDMEBWHOVIKRP-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.86
Rot. Bonds6

About 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea

3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea (PubChem CID 59024041) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea.

Molecular Properties

Compound Name3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea
PubChem CID59024041
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C22H25N5OS/c1-26(2)9-6-10-27(3)22(28)24-17-11-16-14-23-25-21(16)18(13-17)20-12-15-7-4-5-8-19(15)29-20/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyPRDMEBWHOVIKRP-UHFFFAOYSA-N
XLogP4.86
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The IUPAC name of 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea (CID 59024041) is 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea.
What is the SMILES notation for 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The canonical SMILES for 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea is CN(C)CCCN(C)C(=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1.
What is the InChIKey of 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea?
The InChIKey is PRDMEBWHOVIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-26(2)9-6-10-27(3)22(28)24-17-11-16-14-23-25-21(16)18(13-17)20-12-15-7-4-5-8-19(15)29-20/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,23,25)(H,24,28).
What are the key properties of 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea?
3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea has a molecular weight of 407.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea is sourced from PubChem (CID 59024041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).