7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile

C11H8INS — CID 130985730

IUPAC7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile
SMILESCCc1cc(C#N)c(I)c2ccsc12
InChIInChI=1S/C11H8INS/c1-2-7-5-8(6-13)10(12)9-3-4-14-11(7)9/h3-5H,2H2,1H3
InChIKeyNVRLOFRDHFBGPN-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.94
Rot. Bonds1

About 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile

7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile (PubChem CID 130985730) has the molecular formula C11H8INS and a molecular weight of 313.16 g/mol. Its IUPAC name is 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile
PubChem CID130985730
Molecular FormulaC11H8INS
Molecular Weight313.16 g/mol
Exact Mass312.94
IUPAC Name7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile
SMILESCCc1cc(C#N)c(I)c2ccsc12
InChIInChI=1S/C11H8INS/c1-2-7-5-8(6-13)10(12)9-3-4-14-11(7)9/h3-5H,2H2,1H3
InChIKeyNVRLOFRDHFBGPN-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile (CID 130985730) is 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile is CCc1cc(C#N)c(I)c2ccsc12.
What is the InChIKey of 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile?
The InChIKey is NVRLOFRDHFBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INS/c1-2-7-5-8(6-13)10(12)9-3-4-14-11(7)9/h3-5H,2H2,1H3.
What are the key properties of 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile?
7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile has a molecular weight of 313.16 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-iodo-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130985730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).