1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone

C24H21N3O5S — CID 4301777

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(O)c(O)c3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H21N3O5S/c1-31-16-10-15(11-17(12-16)32-2)25-23-18-5-3-4-6-19(18)26-24(27-23)33-13-22(30)14-7-8-20(28)21(29)9-14/h3-12,28-29H,13H2,1-2H3,(H,25,26,27)
InChIKeyOLLUUBHGYLRMEX-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.78
Rot. Bonds8

About 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone (PubChem CID 4301777) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
PubChem CID4301777
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(O)c(O)c3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H21N3O5S/c1-31-16-10-15(11-17(12-16)32-2)25-23-18-5-3-4-6-19(18)26-24(27-23)33-13-22(30)14-7-8-20(28)21(29)9-14/h3-12,28-29H,13H2,1-2H3,(H,25,26,27)
InChIKeyOLLUUBHGYLRMEX-UHFFFAOYSA-N
XLogP4.78
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 4301775
CID 4301775
CID 1162385
CID 1162385
CID 3601382
CID 3601382
CID 5048688
CID 5048688
CID 3586590
CID 3586590
CID 145926096
CID 145926096
CID 3380659
CID 3380659
CID 4301497
CID 4301497
CID 4301496
CID 4301496
CID 155811238
CID 155811238
CID 44269184
CID 44269184
CID 44269311
CID 44269311

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone (CID 4301777) is 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone is COc1cc(Nc2nc(SCC(=O)c3ccc(O)c(O)c3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
The InChIKey is OLLUUBHGYLRMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-31-16-10-15(11-17(12-16)32-2)25-23-18-5-3-4-6-19(18)26-24(27-23)33-13-22(30)14-7-8-20(28)21(29)9-14/h3-12,28-29H,13H2,1-2H3,(H,25,26,27).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone has a molecular weight of 463.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 4301777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).