(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

C23H17NO4S — CID 6212304

IUPAC(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)s1
InChIInChI=1S/C23H17NO4S/c1-14-6-8-16(29-14)11-19-17-4-2-3-5-18(17)22(25)24(23(19)26)12-15-7-9-20-21(10-15)28-13-27-20/h2-11H,12-13H2,1H3/b19-11+
InChIKeyBNUAMWLHGZJQFD-YBFXNURJSA-N
MW403.46 g/mol
LogP4.51
Rot. Bonds3

About (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 6212304) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
PubChem CID6212304
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)s1
InChIInChI=1S/C23H17NO4S/c1-14-6-8-16(29-14)11-19-17-4-2-3-5-18(17)22(25)24(23(19)26)12-15-7-9-20-21(10-15)28-13-27-20/h2-11H,12-13H2,1H3/b19-11+
InChIKeyBNUAMWLHGZJQFD-YBFXNURJSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 97289118
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 40789124
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 17435536
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 7777470

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (CID 6212304) is (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is Cc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)s1.
What is the InChIKey of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is BNUAMWLHGZJQFD-YBFXNURJSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-14-6-8-16(29-14)11-19-17-4-2-3-5-18(17)22(25)24(23(19)26)12-15-7-9-20-21(10-15)28-13-27-20/h2-11H,12-13H2,1H3/b19-11+.
What are the key properties of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 403.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 6212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).