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

C21H21N3O3S2 — CID 176571766

IUPAC2-(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
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@]45CN[C@@H](CO4)C5)s3)c2c1
InChIInChI=1S/C21H21N3O3S2/c1-12-23-16-4-3-14(26-2)7-15(16)20(24-12)28-10-17(25)18-5-6-19(29-18)21-8-13(9-27-21)22-11-21/h3-7,13,22H,8-11H2,1-2H3/t13-,21-/m1/s1
InChIKeyCYEMFYOYXOVXNR-LRTDBIEQSA-N
MW427.55 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 176571766) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID176571766
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-(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
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@]45CN[C@@H](CO4)C5)s3)c2c1
InChIInChI=1S/C21H21N3O3S2/c1-12-23-16-4-3-14(26-2)7-15(16)20(24-12)28-10-17(25)18-5-6-19(29-18)21-8-13(9-27-21)22-11-21/h3-7,13,22H,8-11H2,1-2H3/t13-,21-/m1/s1
InChIKeyCYEMFYOYXOVXNR-LRTDBIEQSA-N
XLogP3.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
CID 176571903
1-[5-(3-hydroxy-1-propan-2-ylazetidin-3-yl)thiophen-2-yl]-2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylethanone
CID 176571784
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
2-hydroxy-1-[4-hydroxy-4-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 176571650
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
5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 178131032
3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178130763
(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
(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 178131011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@]45CN[C@@H](CO4)C5)s3)c2c1.
What is the InChIKey of 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?
The InChIKey is CYEMFYOYXOVXNR-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12-23-16-4-3-14(26-2)7-15(16)20(24-12)28-10-17(25)18-5-6-19(29-18)21-8-13(9-27-21)22-11-21/h3-7,13,22H,8-11H2,1-2H3/t13-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176571766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).