1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen

C20H24N2O3S2 — CID 178131142

IUPAC1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen
SMILESCC.COc1cccc2nc(C)nc(SCC(=O)c3ccc(C(C)=O)s3)c12.[H][H]
InChIInChI=1S/C18H16N2O3S2.C2H6.H2/c1-10(21)15-7-8-16(25-15)13(22)9-24-18-17-12(19-11(2)20-18)5-4-6-14(17)23-3;1-2;/h4-8H,9H2,1-3H3;1-2H3;1H
InChIKeyBRILRIZZEINMMQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.46
Rot. Bonds6

About 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen

1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen (PubChem CID 178131142) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen
PubChem CID178131142
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen
SMILESCC.COc1cccc2nc(C)nc(SCC(=O)c3ccc(C(C)=O)s3)c12.[H][H]
InChIInChI=1S/C18H16N2O3S2.C2H6.H2/c1-10(21)15-7-8-16(25-15)13(22)9-24-18-17-12(19-11(2)20-18)5-4-6-14(17)23-3;1-2;/h4-8H,9H2,1-3H3;1-2H3;1H
InChIKeyBRILRIZZEINMMQ-UHFFFAOYSA-N
XLogP5.46
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen?
The IUPAC name of 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen (CID 178131142) is 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen.
What is the SMILES notation for 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen?
The canonical SMILES for 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen is CC.COc1cccc2nc(C)nc(SCC(=O)c3ccc(C(C)=O)s3)c12.[H][H].
What is the InChIKey of 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen?
The InChIKey is BRILRIZZEINMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2.C2H6.H2/c1-10(21)15-7-8-16(25-15)13(22)9-24-18-17-12(19-11(2)20-18)5-4-6-14(17)23-3;1-2;/h4-8H,9H2,1-3H3;1-2H3;1H.
What are the key properties of 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen?
1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen has a molecular weight of 404.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetylthiophen-2-yl)-2-(5-methoxy-2-methylquinazolin-4-yl)sulfanylethanone;ethane;molecular hydrogen is sourced from PubChem (CID 178131142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).