4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene

C15H15NO2S — CID 117436166

IUPAC4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c2ccsc12
InChIInChI=1S/C15H15NO2S/c1-18-13-5-4-12(11-6-9-19-14(11)13)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3
InChIKeyGIQHETWBXNOUBY-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.01
Rot. Bonds3

About 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene

4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene (PubChem CID 117436166) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
PubChem CID117436166
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c2ccsc12
InChIInChI=1S/C15H15NO2S/c1-18-13-5-4-12(11-6-9-19-14(11)13)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3
InChIKeyGIQHETWBXNOUBY-UHFFFAOYSA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.01
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

1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
CID 117431005
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole
CID 117394199
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene (CID 117436166) is 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene is COc1ccc(C2(N=C=O)CCCC2)c2ccsc12.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene?
The InChIKey is GIQHETWBXNOUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-13-5-4-12(11-6-9-19-14(11)13)15(16-10-17)7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene?
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene has a molecular weight of 273.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene is sourced from PubChem (CID 117436166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).