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

C15H14ClN3OS — CID 135811807

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C15H14ClN3OS/c1-19(8-10-6-7-13(16)21-10)9-14-17-12-5-3-2-4-11(12)15(20)18-14/h2-7H,8-9H2,1H3,(H,17,18,20)
InChIKeyPMTNVMSSXTVYMG-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.27
Rot. Bonds4

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

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135811807) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135811807
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C15H14ClN3OS/c1-19(8-10-6-7-13(16)21-10)9-14-17-12-5-3-2-4-11(12)15(20)18-14/h2-7H,8-9H2,1H3,(H,17,18,20)
InChIKeyPMTNVMSSXTVYMG-UHFFFAOYSA-N
XLogP3.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735077
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135811803
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
2-[[methyl-[(2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135687482
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one (CID 135811807) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one is CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is PMTNVMSSXTVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-19(8-10-6-7-13(16)21-10)9-14-17-12-5-3-2-4-11(12)15(20)18-14/h2-7H,8-9H2,1H3,(H,17,18,20).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 319.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135811807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).