1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone

C20H21N3OS — CID 7145858

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1
InChIInChI=1S/C20H21N3OS/c1-12-10-17(13(2)23(12)15-8-9-15)19(24)11-25-20-16-6-4-5-7-18(16)21-14(3)22-20/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyXZWRHYKABGLJHT-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.67
Rot. Bonds5

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 7145858) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID7145858
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1
InChIInChI=1S/C20H21N3OS/c1-12-10-17(13(2)23(12)15-8-9-15)19(24)11-25-20-16-6-4-5-7-18(16)21-14(3)22-20/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyXZWRHYKABGLJHT-UHFFFAOYSA-N
XLogP4.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442866
2-(2-Ethyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 652846
2-(2-Tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 1442380
2-(4-Methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081336
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
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
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
2-Quinazolin-4-ylsulfanyl-1-thiophen-2-ylethanone
CID 4882470
1-(4-Methylphenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442868
2-(2-Isopropyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 646786
2-(2-Propyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 648420

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone (CID 7145858) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2cc(C)n(C3CC3)c2C)c2ccccc2n1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is XZWRHYKABGLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-12-10-17(13(2)23(12)15-8-9-15)19(24)11-25-20-16-6-4-5-7-18(16)21-14(3)22-20/h4-7,10,15H,8-9,11H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 351.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 7145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).