2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

C16H16ClN3OS — CID 135811803

IUPAC2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/t10-/m0/s1
InChIKeyCQUHLZURXIFITO-JTQLQIEISA-N
MW333.84 g/mol
LogP3.83
Rot. Bonds4

About 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (PubChem CID 135811803) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
PubChem CID135811803
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/t10-/m0/s1
InChIKeyCQUHLZURXIFITO-JTQLQIEISA-N
XLogP3.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
(5-chlorothiophen-2-yl)methyl-methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135811804
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135811807
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[(1R)-1-[(2,4-dichlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135926783
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[(2-chloro-6-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808901
2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808725
2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (CID 135811803) is 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The InChIKey is CQUHLZURXIFITO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one has a molecular weight of 333.84 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135811803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).