2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile

C10H6INOS — CID 130926481

IUPAC2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile
SMILESCOc1cc2cc(I)sc2cc1C#N
InChIInChI=1S/C10H6INOS/c1-13-8-2-6-4-10(11)14-9(6)3-7(8)5-12/h2-4H,1H3
InChIKeyMUWPKHCAYYQIEA-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.39
Rot. Bonds1

About 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile

2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile (PubChem CID 130926481) has the molecular formula C10H6INOS and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile
PubChem CID130926481
Molecular FormulaC10H6INOS
Molecular Weight315.14 g/mol
Exact Mass314.92
IUPAC Name2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile
SMILESCOc1cc2cc(I)sc2cc1C#N
InChIInChI=1S/C10H6INOS/c1-13-8-2-6-4-10(11)14-9(6)3-7(8)5-12/h2-4H,1H3
InChIKeyMUWPKHCAYYQIEA-UHFFFAOYSA-N
XLogP3.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
6-amino-2-methoxy-1-benzothiophene-5-carbonitrile
CID 131033940
6,7-dimethoxynaphthalene-1-carbonitrile
CID 67115291
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-fluoro-5-iodo-3-methoxybenzonitrile
CID 131285030
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile (CID 130926481) is 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile is COc1cc2cc(I)sc2cc1C#N.
What is the InChIKey of 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile?
The InChIKey is MUWPKHCAYYQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INOS/c1-13-8-2-6-4-10(11)14-9(6)3-7(8)5-12/h2-4H,1H3.
What are the key properties of 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile?
2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile has a molecular weight of 315.14 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-methoxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).