1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone

C20H23N3O2S — CID 8895602

IUPAC1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2ncnc3ccccc23)c1C
InChIInChI=1S/C20H23N3O2S/c1-14-11-17(15(2)23(14)9-6-10-25-3)19(24)12-26-20-16-7-4-5-8-18(16)21-13-22-20/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3
InChIKeyAMQDNZFKFBZOOR-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.06
Rot. Bonds8

About 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 8895602) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID8895602
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2ncnc3ccccc23)c1C
InChIInChI=1S/C20H23N3O2S/c1-14-11-17(15(2)23(14)9-6-10-25-3)19(24)12-26-20-16-7-4-5-8-18(16)21-13-22-20/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3
InChIKeyAMQDNZFKFBZOOR-UHFFFAOYSA-N
XLogP4.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((4-methylquinolin-2-yl)thio)ethanone
CID 2200149
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2608012
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2608014
2-Quinazolin-4-ylsulfanyl-1-thiophen-2-ylethanone
CID 4882470
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145858
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 2102350
1-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 3975072
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(quinolin-2-ylthio)ethanone
CID 2241416
2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5094006
1-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2100427
1-(4-Fluorophenyl)-2-quinazolin-4-ylsulfanylethanone
CID 2595063

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone (CID 8895602) is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone is COCCCn1c(C)cc(C(=O)CSc2ncnc3ccccc23)c1C.
What is the InChIKey of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is AMQDNZFKFBZOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-11-17(15(2)23(14)9-6-10-25-3)19(24)12-26-20-16-7-4-5-8-18(16)21-13-22-20/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3.
What are the key properties of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 369.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 8895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).