(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide

C24H19ClN4OS — CID 18535907

IUPAC(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Sc4ccccc4)c(Cl)c3)c2c1
InChIInChI=1S/C24H19ClN4OS/c1-2-6-23(30)28-16-9-11-21-19(13-16)24(27-15-26-21)29-17-10-12-22(20(25)14-17)31-18-7-4-3-5-8-18/h2-15H,1H3,(H,28,30)(H,26,27,29)/b6-2+
InChIKeyHRDOGFDBPDRCBR-QHHAFSJGSA-N
MW446.96 g/mol
LogP6.69
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide (PubChem CID 18535907) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
PubChem CID18535907
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Sc4ccccc4)c(Cl)c3)c2c1
InChIInChI=1S/C24H19ClN4OS/c1-2-6-23(30)28-16-9-11-21-19(13-16)24(27-15-26-21)29-17-10-12-22(20(25)14-17)31-18-7-4-3-5-8-18/h2-15H,1H3,(H,28,30)(H,26,27,29)/b6-2+
InChIKeyHRDOGFDBPDRCBR-QHHAFSJGSA-N
XLogP6.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide
CID 54045069
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
CID 18535813
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
CID 87696790
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
CID 88567720
CID 88567720
N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54043765
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide (CID 18535907) is (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide is C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Sc4ccccc4)c(Cl)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide?
The InChIKey is HRDOGFDBPDRCBR-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-2-6-23(30)28-16-9-11-21-19(13-16)24(27-15-26-21)29-17-10-12-22(20(25)14-17)31-18-7-4-3-5-8-18/h2-15H,1H3,(H,28,30)(H,26,27,29)/b6-2+.
What are the key properties of (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide has a molecular weight of 446.96 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 18535907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).