2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C19H17N3OS — CID 137225062

IUPAC2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1
InChIInChI=1S/C19H17N3OS/c1-23-13-6-7-17-15(8-13)12(10-21-17)11-22-19-16(9-20)14-4-2-3-5-18(14)24-19/h6-8,10-11,21H,2-5H2,1H3/b22-11+
InChIKeyUJHHJULPEIKGIC-SSDVNMTOSA-N
MW335.43 g/mol
LogP4.74
Rot. Bonds3

About 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 137225062) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID137225062
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1
InChIInChI=1S/C19H17N3OS/c1-23-13-6-7-17-15(8-13)12(10-21-17)11-22-19-16(9-20)14-4-2-3-5-18(14)24-19/h6-8,10-11,21H,2-5H2,1H3/b22-11+
InChIKeyUJHHJULPEIKGIC-SSDVNMTOSA-N
XLogP4.74
TPSA61.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 137225062) is 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1.
What is the InChIKey of 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is UJHHJULPEIKGIC-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-23-13-6-7-17-15(8-13)12(10-21-17)11-22-19-16(9-20)14-4-2-3-5-18(14)24-19/h6-8,10-11,21H,2-5H2,1H3/b22-11+.
What are the key properties of 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 335.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 137225062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).