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

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Related Compounds

N-[[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
CID 168951121
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7680307
(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
CID 178131007
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
1-(2,5-dimethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435401
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 178131032
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,3R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]thiophen-2-yl]ethanone
CID 176571771
3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178130763

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).