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

C19H19N3O4S — CID 3586590

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone
SMILESCOCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C19H19N3O4S/c1-26-9-8-20-18-13-4-2-3-5-14(13)21-19(22-18)27-11-17(25)12-6-7-15(23)16(24)10-12/h2-7,10,23-24H,8-9,11H2,1H3,(H,20,21,22)
InChIKeyDVIPMUDVULHUMZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.07
Rot. Bonds8

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

1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone (PubChem CID 3586590) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone
PubChem CID3586590
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone
SMILESCOCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C19H19N3O4S/c1-26-9-8-20-18-13-4-2-3-5-14(13)21-19(22-18)27-11-17(25)12-6-7-15(23)16(24)10-12/h2-7,10,23-24H,8-9,11H2,1H3,(H,20,21,22)
InChIKeyDVIPMUDVULHUMZ-UHFFFAOYSA-N
XLogP3.07
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone (CID 3586590) is 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone is COCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone?
The InChIKey is DVIPMUDVULHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-26-9-8-20-18-13-4-2-3-5-14(13)21-19(22-18)27-11-17(25)12-6-7-15(23)16(24)10-12/h2-7,10,23-24H,8-9,11H2,1H3,(H,20,21,22).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone has a molecular weight of 385.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 3586590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).