(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile

C23H14N2O3S — CID 2352846

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H14N2O3S/c24-13-16(11-15-9-10-19-20(12-15)28-14-27-19)23(26)25-17-5-1-3-7-21(17)29-22-8-4-2-6-18(22)25/h1-12H,14H2/b16-11+
InChIKeySONKWJVUQSRJFR-LFIBNONCSA-N
MW398.44 g/mol
LogP5.15
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile

(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile (PubChem CID 2352846) has the molecular formula C23H14N2O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
PubChem CID2352846
Molecular FormulaC23H14N2O3S
Molecular Weight398.44 g/mol
Exact Mass398.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H14N2O3S/c24-13-16(11-15-9-10-19-20(12-15)28-14-27-19)23(26)25-17-5-1-3-7-21(17)29-22-8-4-2-6-18(22)25/h1-12H,14H2/b16-11+
InChIKeySONKWJVUQSRJFR-LFIBNONCSA-N
XLogP5.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
CID 169426036
(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
CID 169451234
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide
CID 2426251
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile (CID 2352846) is (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile?
The InChIKey is SONKWJVUQSRJFR-LFIBNONCSA-N. The full InChI is InChI=1S/C23H14N2O3S/c24-13-16(11-15-9-10-19-20(12-15)28-14-27-19)23(26)25-17-5-1-3-7-21(17)29-22-8-4-2-6-18(22)25/h1-12H,14H2/b16-11+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile?
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile has a molecular weight of 398.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2352846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).