(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile

C31H18N4S2 — CID 137490608

IUPAC(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2c3ccccc3Sc3ccccc32)s1)c1ncc2c(ccc3ccccc32)n1
InChIInChI=1S/C31H18N4S2/c32-18-21(31-33-19-24-23-8-2-1-7-20(23)13-15-25(24)34-31)17-22-14-16-30(36-22)35-26-9-3-5-11-28(26)37-29-12-6-4-10-27(29)35/h1-17,19H/b21-17+
InChIKeyBWMLMWNQMSYBMA-HEHNFIMWSA-N
MW510.65 g/mol
LogP8.84
Rot. Bonds3

About (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile

(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile (PubChem CID 137490608) has the molecular formula C31H18N4S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile
PubChem CID137490608
Molecular FormulaC31H18N4S2
Molecular Weight510.65 g/mol
Exact Mass510.10
IUPAC Name(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2c3ccccc3Sc3ccccc32)s1)c1ncc2c(ccc3ccccc32)n1
InChIInChI=1S/C31H18N4S2/c32-18-21(31-33-19-24-23-8-2-1-7-20(23)13-15-25(24)34-31)17-22-14-16-30(36-22)35-26-9-3-5-11-28(26)37-29-12-6-4-10-27(29)35/h1-17,19H/b21-17+
InChIKeyBWMLMWNQMSYBMA-HEHNFIMWSA-N
XLogP8.84
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile (CID 137490608) is (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2c3ccccc3Sc3ccccc32)s1)c1ncc2c(ccc3ccccc32)n1.
What is the InChIKey of (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is BWMLMWNQMSYBMA-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H18N4S2/c32-18-21(31-33-19-24-23-8-2-1-7-20(23)13-15-25(24)34-31)17-22-14-16-30(36-22)35-26-9-3-5-11-28(26)37-29-12-6-4-10-27(29)35/h1-17,19H/b21-17+.
What are the key properties of (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile?
(E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 510.65 g/mol, XLogP of 8.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzo[f]quinazolin-3-yl-3-(5-phenothiazin-10-ylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 137490608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).