5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride

C26H20ClN3O5S — CID 87510001

IUPAC5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
SMILESCOc1cc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2cc1-c1ccc(C=O)o1.Cl
InChIInChI=1S/C26H19N3O5S.ClH/c1-33-25-14-23-21(13-22(25)24-12-9-18(15-30)34-24)26(28-16-27-23)29-17-7-10-20(11-8-17)35(31,32)19-5-3-2-4-6-19;/h2-16H,1H3,(H,27,28,29);1H
InChIKeyAESRACCRNMQPNN-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.71
Rot. Bonds7

About 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride

5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride (PubChem CID 87510001) has the molecular formula C26H20ClN3O5S and a molecular weight of 521.98 g/mol. Its IUPAC name is 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
PubChem CID87510001
Molecular FormulaC26H20ClN3O5S
Molecular Weight521.98 g/mol
Exact Mass521.08
IUPAC Name5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
SMILESCOc1cc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2cc1-c1ccc(C=O)o1.Cl
InChIInChI=1S/C26H19N3O5S.ClH/c1-33-25-14-23-21(13-22(25)24-12-9-18(15-30)34-24)26(28-16-27-23)29-17-7-10-20(11-8-17)35(31,32)19-5-3-2-4-6-19;/h2-16H,1H3,(H,27,28,29);1H
InChIKeyAESRACCRNMQPNN-UHFFFAOYSA-N
XLogP5.71
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzenesulfonyl)phenyl]-6-[5-(1,3-dioxolan-2-yl)furan-2-yl]-7-methoxyquinazolin-4-amine
CID 54315991
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde
CID 22018105
N-[4-(benzenesulfonyl)phenyl]-6H-quinazolin-6-id-4-amine;rubidium(1+)
CID 89173906
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
CID 71556920
N-[4-[4-(benzenesulfonamido)anilino]-7-methoxyquinazolin-6-yl]propanamide
CID 134153313
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
N-[4-(benzenesulfonyl)phenyl]-6-[3-(2-methylsulfonylethylamino)propyl]pyrido[3,4-d]pyrimidin-4-amine
CID 67565911
6-chloro-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde
CID 157169301
N-(5,6-dimethoxypyrimidin-4-yl)-4-(5-formylfuran-2-yl)benzenesulfonamide
CID 169336208
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;2-methylpropan-1-amine
CID 145172275

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The IUPAC name of 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride (CID 87510001) is 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The canonical SMILES for 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride is COc1cc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2cc1-c1ccc(C=O)o1.Cl.
What is the InChIKey of 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
The InChIKey is AESRACCRNMQPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S.ClH/c1-33-25-14-23-21(13-22(25)24-12-9-18(15-30)34-24)26(28-16-27-23)29-17-7-10-20(11-8-17)35(31,32)19-5-3-2-4-6-19;/h2-16H,1H3,(H,27,28,29);1H.
What are the key properties of 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride?
5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride has a molecular weight of 521.98 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(benzenesulfonyl)anilino]-7-methoxyquinazolin-6-yl]furan-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 87510001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).