2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile

C17H14N2O2S — CID 139193707

IUPAC2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile
SMILESCOc1cc2sc(Nc3ccccc3)c(C#N)c2cc1OC
InChIInChI=1S/C17H14N2O2S/c1-20-14-8-12-13(10-18)17(19-11-6-4-3-5-7-11)22-16(12)9-15(14)21-2/h3-9,19H,1-2H3
InChIKeyOXCFCYZWLJHLQN-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.53
Rot. Bonds4

About 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile

2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile (PubChem CID 139193707) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile
PubChem CID139193707
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile
SMILESCOc1cc2sc(Nc3ccccc3)c(C#N)c2cc1OC
InChIInChI=1S/C17H14N2O2S/c1-20-14-8-12-13(10-18)17(19-11-6-4-3-5-7-11)22-16(12)9-15(14)21-2/h3-9,19H,1-2H3
InChIKeyOXCFCYZWLJHLQN-UHFFFAOYSA-N
XLogP4.53
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile (CID 139193707) is 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile is COc1cc2sc(Nc3ccccc3)c(C#N)c2cc1OC.
What is the InChIKey of 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile?
The InChIKey is OXCFCYZWLJHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-20-14-8-12-13(10-18)17(19-11-6-4-3-5-7-11)22-16(12)9-15(14)21-2/h3-9,19H,1-2H3.
What are the key properties of 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile?
2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5,6-dimethoxy-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 139193707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).