2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide

C30H26F3N5O4S — CID 155546724

IUPAC2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2nc(S(=O)CC(=O)Nc3ccc(C(F)(F)F)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIInChI=1S/C30H26F3N5O4S/c1-17-12-19(6-5-11-34)13-18(2)27(17)37-28-22-14-24(41-3)25(42-4)15-23(22)36-29(38-28)43(40)16-26(39)35-21-9-7-20(8-10-21)30(31,32)33/h5-10,12-15H,16H2,1-4H3,(H,35,39)(H,36,37,38)/b6-5+
InChIKeySMEIUPBAGGXEBI-AATRIKPKSA-N
MW609.63 g/mol
LogP6.31
Rot. Bonds9

About 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 155546724) has the molecular formula C30H26F3N5O4S and a molecular weight of 609.63 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID155546724
Molecular FormulaC30H26F3N5O4S
Molecular Weight609.63 g/mol
Exact Mass609.17
IUPAC Name2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2nc(S(=O)CC(=O)Nc3ccc(C(F)(F)F)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIInChI=1S/C30H26F3N5O4S/c1-17-12-19(6-5-11-34)13-18(2)27(17)37-28-22-14-24(41-3)25(42-4)15-23(22)36-29(38-28)43(40)16-26(39)35-21-9-7-20(8-10-21)30(31,32)33/h5-10,12-15H,16H2,1-4H3,(H,35,39)(H,36,37,38)/b6-5+
InChIKeySMEIUPBAGGXEBI-AATRIKPKSA-N
XLogP6.31
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-2-[4-[2,6-dichloro-4-[(E)-2-cyanoethenyl]anilino]-6,7-dimethoxyquinazolin-2-yl]sulfinylacetamide
CID 155518771
2-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163359995
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
2-(4,5-dimethoxy-2-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9105343
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
CID 155924477
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
CID 175791339
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
3-[4-(trifluoromethyl)anilino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109040860
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 155546724) is 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide is COc1cc2nc(S(=O)CC(=O)Nc3ccc(C(F)(F)F)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC.
What is the InChIKey of 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SMEIUPBAGGXEBI-AATRIKPKSA-N. The full InChI is InChI=1S/C30H26F3N5O4S/c1-17-12-19(6-5-11-34)13-18(2)27(17)37-28-22-14-24(41-3)25(42-4)15-23(22)36-29(38-28)43(40)16-26(39)35-21-9-7-20(8-10-21)30(31,32)33/h5-10,12-15H,16H2,1-4H3,(H,35,39)(H,36,37,38)/b6-5+.
What are the key properties of 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 609.63 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6,7-dimethoxyquinazolin-2-yl]sulfinyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155546724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).