2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile

C17H10N2OS — CID 4780188

IUPAC2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile
SMILESCc1ccc2c(c1)C(=C(C#N)C#N)C=C(c1cccs1)O2
InChIInChI=1S/C17H10N2OS/c1-11-4-5-15-14(7-11)13(12(9-18)10-19)8-16(20-15)17-3-2-6-21-17/h2-8H,1H3
InChIKeyQTTIIAHHBTZZGQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.29
Rot. Bonds1

About 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile

2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile (PubChem CID 4780188) has the molecular formula C17H10N2OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile
PubChem CID4780188
Molecular FormulaC17H10N2OS
Molecular Weight290.35 g/mol
Exact Mass290.05
IUPAC Name2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile
SMILESCc1ccc2c(c1)C(=C(C#N)C#N)C=C(c1cccs1)O2
InChIInChI=1S/C17H10N2OS/c1-11-4-5-15-14(7-11)13(12(9-18)10-19)8-16(20-15)17-3-2-6-21-17/h2-8H,1H3
InChIKeyQTTIIAHHBTZZGQ-UHFFFAOYSA-N
XLogP4.29
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile?
The IUPAC name of 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile (CID 4780188) is 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile is Cc1ccc2c(c1)C(=C(C#N)C#N)C=C(c1cccs1)O2.
What is the InChIKey of 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile?
The InChIKey is QTTIIAHHBTZZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2OS/c1-11-4-5-15-14(7-11)13(12(9-18)10-19)8-16(20-15)17-3-2-6-21-17/h2-8H,1H3.
What are the key properties of 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile?
2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile has a molecular weight of 290.35 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile is sourced from PubChem (CID 4780188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).