2-isocyanato-7-methoxy-1-benzothiophene

C10H7NO2S — CID 83819844

IUPAC2-isocyanato-7-methoxy-1-benzothiophene
SMILESCOc1cccc2cc(N=C=O)sc12
InChIInChI=1S/C10H7NO2S/c1-13-8-4-2-3-7-5-9(11-6-12)14-10(7)8/h2-5H,1H3
InChIKeyUCOWISOEUURWQN-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.88
Rot. Bonds2

About 2-isocyanato-7-methoxy-1-benzothiophene

2-isocyanato-7-methoxy-1-benzothiophene (PubChem CID 83819844) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-isocyanato-7-methoxy-1-benzothiophene.

Molecular Properties

Compound Name2-isocyanato-7-methoxy-1-benzothiophene
PubChem CID83819844
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name2-isocyanato-7-methoxy-1-benzothiophene
SMILESCOc1cccc2cc(N=C=O)sc12
InChIInChI=1S/C10H7NO2S/c1-13-8-4-2-3-7-5-9(11-6-12)14-10(7)8/h2-5H,1H3
InChIKeyUCOWISOEUURWQN-UHFFFAOYSA-N
XLogP2.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-isocyanato-1-benzothiophene
CID 83818252
2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117197093
2-hydroxy-2-(7-methoxy-1-benzothiophen-2-yl)acetic acid
CID 115072407
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
CID 115072405
2-isocyanato-4-methoxythiophene
CID 81122024
5-bromo-2-isocyanato-1-benzothiophene
CID 83825494
7-methoxy-1-benzothiophene-2-carboximidamide
CID 83677734
5-(7-methoxy-1-benzothiophen-2-yl)-1,2-oxazol-3-amine
CID 115109832
CID 102002675
CID 102002675
4-methoxy-1,3-benzoxathiol-2-one
CID 12563343

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-7-methoxy-1-benzothiophene?
The IUPAC name of 2-isocyanato-7-methoxy-1-benzothiophene (CID 83819844) is 2-isocyanato-7-methoxy-1-benzothiophene.
What is the SMILES notation for 2-isocyanato-7-methoxy-1-benzothiophene?
The canonical SMILES for 2-isocyanato-7-methoxy-1-benzothiophene is COc1cccc2cc(N=C=O)sc12.
What is the InChIKey of 2-isocyanato-7-methoxy-1-benzothiophene?
The InChIKey is UCOWISOEUURWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c1-13-8-4-2-3-7-5-9(11-6-12)14-10(7)8/h2-5H,1H3.
What are the key properties of 2-isocyanato-7-methoxy-1-benzothiophene?
2-isocyanato-7-methoxy-1-benzothiophene has a molecular weight of 205.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-7-methoxy-1-benzothiophene is sourced from PubChem (CID 83819844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).