4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide

C19H18ClFN4O4S — CID 143645931

IUPAC4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OSCCCC(=O)NO
InChIInChI=1S/C19H18ClFN4O4S/c1-28-16-9-15-12(8-17(16)29-30-6-2-3-18(26)25-27)19(23-10-22-15)24-11-4-5-14(21)13(20)7-11/h4-5,7-10,27H,2-3,6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyDSZGJJSUJWCBSO-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.49
Rot. Bonds9

About 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide (PubChem CID 143645931) has the molecular formula C19H18ClFN4O4S and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
PubChem CID143645931
Molecular FormulaC19H18ClFN4O4S
Molecular Weight452.90 g/mol
Exact Mass452.07
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OSCCCC(=O)NO
InChIInChI=1S/C19H18ClFN4O4S/c1-28-16-9-15-12(8-17(16)29-30-6-2-3-18(26)25-27)19(23-10-22-15)24-11-4-5-14(21)13(20)7-11/h4-5,7-10,27H,2-3,6H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyDSZGJJSUJWCBSO-UHFFFAOYSA-N
XLogP4.49
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
CID 24944764
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide (CID 143645931) is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OSCCCC(=O)NO.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide?
The InChIKey is DSZGJJSUJWCBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O4S/c1-28-16-9-15-12(8-17(16)29-30-6-2-3-18(26)25-27)19(23-10-22-15)24-11-4-5-14(21)13(20)7-11/h4-5,7-10,27H,2-3,6H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide?
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide has a molecular weight of 452.90 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide is sourced from PubChem (CID 143645931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).