methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate

C17H13N3O2S2 — CID 87152416

IUPACmethyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate
SMILESCOC(=O)N(S)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C17H13N3O2S2/c1-22-17(21)20(23)12-6-11-9-18-19-16(11)13(8-12)15-7-10-4-2-3-5-14(10)24-15/h2-9,23H,1H3,(H,18,19)
InChIKeyPUBHIRIZLRQYIL-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.86
Rot. Bonds2

About methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate

methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate (PubChem CID 87152416) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate
PubChem CID87152416
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Namemethyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate
SMILESCOC(=O)N(S)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C17H13N3O2S2/c1-22-17(21)20(23)12-6-11-9-18-19-16(11)13(8-12)15-7-10-4-2-3-5-14(10)24-15/h2-9,23H,1H3,(H,18,19)
InChIKeyPUBHIRIZLRQYIL-UHFFFAOYSA-N
XLogP4.86
TPSA58.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)-1H-indazole-5-carboxamide
CID 59023990
4-acetyl-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]benzamide
CID 59023989
3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1,1-bis(2-hydroxyethyl)urea
CID 59023932
5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 59024029
3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 59024041
7-(1-benzothiophen-2-yl)-N-(2-methyl-4-oxopentan-2-yl)-1H-indazole-5-carboxamide
CID 59023868
N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-oxo-4-phenylbutanamide
CID 59024352
[3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]phenyl]urea
CID 59023804
7-(1-benzothiophen-2-yl)-N-(1H-indazol-6-yl)-1H-indazole-5-carboxamide
CID 59024311
2-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1,3,5-triazine-2,4,6-triamine
CID 59023718
N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2,1,3-benzoxadiazole-5-carboxamide
CID 59024280
4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate
CID 157326454

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate?
The IUPAC name of methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate (CID 87152416) is methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate.
What is the SMILES notation for methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate?
The canonical SMILES for methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate is COC(=O)N(S)c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1.
What is the InChIKey of methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate?
The InChIKey is PUBHIRIZLRQYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-22-17(21)20(23)12-6-11-9-18-19-16(11)13(8-12)15-7-10-4-2-3-5-14(10)24-15/h2-9,23H,1H3,(H,18,19).
What are the key properties of methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate?
methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate has a molecular weight of 355.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-N-sulfanylcarbamate is sourced from PubChem (CID 87152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).