2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone

C23H25N3O5S2 — CID 176571650

IUPAC2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C(=O)CO)CC4)s3)c2c1
InChIInChI=1S/C23H25N3O5S2/c1-14-24-17-4-3-15(31-2)11-16(17)22(25-14)32-13-18(28)19-5-6-20(33-19)23(30)7-9-26(10-8-23)21(29)12-27/h3-6,11,27,30H,7-10,12-13H2,1-2H3
InChIKeyXYOFOFIXDAZFLG-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.79
Rot. Bonds7

About 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone (PubChem CID 176571650) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
PubChem CID176571650
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C(=O)CO)CC4)s3)c2c1
InChIInChI=1S/C23H25N3O5S2/c1-14-24-17-4-3-15(31-2)11-16(17)22(25-14)32-13-18(28)19-5-6-20(33-19)23(30)7-9-26(10-8-23)21(29)12-27/h3-6,11,27,30H,7-10,12-13H2,1-2H3
InChIKeyXYOFOFIXDAZFLG-UHFFFAOYSA-N
XLogP2.79
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571808
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
1-[4-[5-[2-(6-chloro-7-fluoro-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
CID 176571670
(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
CID 178131047
2-(6-methoxy-2-methylquinazolin-4-yl)sulfanyl-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571766
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(1-propan-2-ylpiperidin-4-yl)thiophene-2-carboxamide
CID 178130697
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
1-[5-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571799
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
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-(7-methoxyquinolin-4-yl)sulfanylethanone
CID 176571803
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 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone (CID 176571650) is 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone is COc1ccc2nc(C)nc(SCC(=O)c3ccc(C4(O)CCN(C(=O)CO)CC4)s3)c2c1.
What is the InChIKey of 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone?
The InChIKey is XYOFOFIXDAZFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-14-24-17-4-3-15(31-2)11-16(17)22(25-14)32-13-18(28)19-5-6-20(33-19)23(30)7-9-26(10-8-23)21(29)12-27/h3-6,11,27,30H,7-10,12-13H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 176571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).