2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide

C28H20N6O2S — CID 58191988

IUPAC2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1
InChIInChI=1S/C28H20N6O2S/c1-2-17-6-5-7-18(14-17)32-26-20-15-19(10-11-22(20)30-16-31-26)33-27(35)24-12-13-25(37-24)28(36)34-23-9-4-3-8-21(23)29/h1,3-16H,29H2,(H,33,35)(H,34,36)(H,30,31,32)
InChIKeyWTJDUIBDNRCFPL-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.50
Rot. Bonds6

About 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide

2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide (PubChem CID 58191988) has the molecular formula C28H20N6O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
PubChem CID58191988
Molecular FormulaC28H20N6O2S
Molecular Weight504.58 g/mol
Exact Mass504.14
IUPAC Name2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1
InChIInChI=1S/C28H20N6O2S/c1-2-17-6-5-7-18(14-17)32-26-20-15-19(10-11-22(20)30-16-31-26)33-27(35)24-12-13-25(37-24)28(36)34-23-9-4-3-8-21(23)29/h1,3-16H,29H2,(H,33,35)(H,34,36)(H,30,31,32)
InChIKeyWTJDUIBDNRCFPL-UHFFFAOYSA-N
XLogP5.50
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
[2-[[5-[[4-(3-ethynylanilino)quinazolin-6-yl]carbamoyl]pyridine-2-carbonyl]amino]phenyl] N-tert-butylcarbamate;dihydrate
CID 87553683
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide (CID 58191988) is 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)cc23)c1.
What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide?
The InChIKey is WTJDUIBDNRCFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2S/c1-2-17-6-5-7-18(14-17)32-26-20-15-19(10-11-22(20)30-16-31-26)33-27(35)24-12-13-25(37-24)28(36)34-23-9-4-3-8-21(23)29/h1,3-16H,29H2,(H,33,35)(H,34,36)(H,30,31,32).
What are the key properties of 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide?
2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide has a molecular weight of 504.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58191988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).