N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide

C28H20Cl2N6O4S — CID 155518771

IUPACN-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide
SMILESCOc1cc2nc(S(=O)CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c2cc1OC
InChIInChI=1S/C28H20Cl2N6O4S/c1-39-23-12-19-22(13-24(23)40-2)34-28(41(38)15-25(37)33-18-7-5-16(14-32)6-8-18)36-27(19)35-26-20(29)10-17(4-3-9-31)11-21(26)30/h3-8,10-13H,15H2,1-2H3,(H,33,37)(H,34,35,36)/b4-3+
InChIKeyNUCRJBJAPXZISN-ONEGZZNKSA-N
MW607.48 g/mol
LogP5.85
Rot. Bonds9

About N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide

N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide (PubChem CID 155518771) has the molecular formula C28H20Cl2N6O4S and a molecular weight of 607.48 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide
PubChem CID155518771
Molecular FormulaC28H20Cl2N6O4S
Molecular Weight607.48 g/mol
Exact Mass606.06
IUPAC NameN-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide
SMILESCOc1cc2nc(S(=O)CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c2cc1OC
InChIInChI=1S/C28H20Cl2N6O4S/c1-39-23-12-19-22(13-24(23)40-2)34-28(41(38)15-25(37)33-18-7-5-16(14-32)6-8-18)36-27(19)35-26-20(29)10-17(4-3-9-31)11-21(26)30/h3-8,10-13H,15H2,1-2H3,(H,33,37)(H,34,35,36)/b4-3+
InChIKeyNUCRJBJAPXZISN-ONEGZZNKSA-N
XLogP5.85
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 155546724
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
CID 155924477
methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
CID 175453328
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 11467085
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 110428569
N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
4-[[6-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
CID 11407680
N-(4-cyanophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700326
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
CID 9471671

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide (CID 155518771) is N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide is COc1cc2nc(S(=O)CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c2cc1OC.
What is the InChIKey of N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide?
The InChIKey is NUCRJBJAPXZISN-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H20Cl2N6O4S/c1-39-23-12-19-22(13-24(23)40-2)34-28(41(38)15-25(37)33-18-7-5-16(14-32)6-8-18)36-27(19)35-26-20(29)10-17(4-3-9-31)11-21(26)30/h3-8,10-13H,15H2,1-2H3,(H,33,37)(H,34,35,36)/b4-3+.
What are the key properties of N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide?
N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide has a molecular weight of 607.48 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide is sourced from PubChem (CID 155518771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).