3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile

C18H11N3S — CID 101144058

IUPAC3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile
SMILESN#CC(=C=N)c1ccc(/C=C/c2ccnc3ccccc23)s1
InChIInChI=1S/C18H11N3S/c19-11-14(12-20)18-8-7-15(22-18)6-5-13-9-10-21-17-4-2-1-3-16(13)17/h1-10,19H/b6-5+
InChIKeyLLZFZBCMPWIECW-AATRIKPKSA-N
MW301.37 g/mol
LogP4.62
Rot. Bonds3

About 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile

3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile (PubChem CID 101144058) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile
PubChem CID101144058
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile
SMILESN#CC(=C=N)c1ccc(/C=C/c2ccnc3ccccc23)s1
InChIInChI=1S/C18H11N3S/c19-11-14(12-20)18-8-7-15(22-18)6-5-13-9-10-21-17-4-2-1-3-16(13)17/h1-10,19H/b6-5+
InChIKeyLLZFZBCMPWIECW-AATRIKPKSA-N
XLogP4.62
TPSA60.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile (CID 101144058) is 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile is N#CC(=C=N)c1ccc(/C=C/c2ccnc3ccccc23)s1.
What is the InChIKey of 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile?
The InChIKey is LLZFZBCMPWIECW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H11N3S/c19-11-14(12-20)18-8-7-15(22-18)6-5-13-9-10-21-17-4-2-1-3-16(13)17/h1-10,19H/b6-5+.
What are the key properties of 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile?
3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile has a molecular weight of 301.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[5-[(E)-2-quinolin-4-ylethenyl]thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 101144058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).