2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C20H22N4OS2 — CID 46639860

IUPAC2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCNc1nc(SCC(=O)N2CCCC2c2cccs2)nc2ccccc12
InChIInChI=1S/C20H22N4OS2/c1-2-21-19-14-7-3-4-8-15(14)22-20(23-19)27-13-18(25)24-11-5-9-16(24)17-10-6-12-26-17/h3-4,6-8,10,12,16H,2,5,9,11,13H2,1H3,(H,21,22,23)
InChIKeyZRDDTLZPAGWQGT-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 46639860) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID46639860
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCNc1nc(SCC(=O)N2CCCC2c2cccs2)nc2ccccc12
InChIInChI=1S/C20H22N4OS2/c1-2-21-19-14-7-3-4-8-15(14)22-20(23-19)27-13-18(25)24-11-5-9-16(24)17-10-6-12-26-17/h3-4,6-8,10,12,16H,2,5,9,11,13H2,1H3,(H,21,22,23)
InChIKeyZRDDTLZPAGWQGT-UHFFFAOYSA-N
XLogP4.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38992571
2-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 31959986
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94180298
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 46639860) is 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CCNc1nc(SCC(=O)N2CCCC2c2cccs2)nc2ccccc12.
What is the InChIKey of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is ZRDDTLZPAGWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-2-21-19-14-7-3-4-8-15(14)22-20(23-19)27-13-18(25)24-11-5-9-16(24)17-10-6-12-26-17/h3-4,6-8,10,12,16H,2,5,9,11,13H2,1H3,(H,21,22,23).
What are the key properties of 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 398.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 46639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).