(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

C25H22N2O3S — CID 2432201

IUPAC(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)s3)c3ccccc3C2=O)c1
InChIInChI=1S/C25H22N2O3S/c1-17-5-4-6-18(15-17)27-24(28)21-8-3-2-7-20(21)22(25(27)29)16-19-9-10-23(31-19)26-11-13-30-14-12-26/h2-10,15-16H,11-14H2,1H3/b22-16-
InChIKeySAFFAGIDRVRFLW-JWGURIENSA-N
MW430.53 g/mol
LogP4.62
Rot. Bonds3

About (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 2432201) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
PubChem CID2432201
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)s3)c3ccccc3C2=O)c1
InChIInChI=1S/C25H22N2O3S/c1-17-5-4-6-18(15-17)27-24(28)21-8-3-2-7-20(21)22(25(27)29)16-19-9-10-23(31-19)26-11-13-30-14-12-26/h2-10,15-16H,11-14H2,1H3/b22-16-
InChIKeySAFFAGIDRVRFLW-JWGURIENSA-N
XLogP4.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.62
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)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 2570121
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
5-methyl-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 3878956
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
2-(2-iodophenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 3656376
(5E)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50874287
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 75572457

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (CID 2432201) is (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is Cc1cccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)s3)c3ccccc3C2=O)c1.
What is the InChIKey of (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is SAFFAGIDRVRFLW-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17-5-4-6-18(15-17)27-24(28)21-8-3-2-7-20(21)22(25(27)29)16-19-9-10-23(31-19)26-11-13-30-14-12-26/h2-10,15-16H,11-14H2,1H3/b22-16-.
What are the key properties of (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 430.53 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 2432201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).