2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one

C20H18ClN3OS — CID 135777061

IUPAC2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3OS/c1-2-24(11-17-19(21)14-8-4-6-10-16(14)26-17)12-18-22-15-9-5-3-7-13(15)20(25)23-18/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyZFTUGLMYFZXBDG-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.81
Rot. Bonds5

About 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one

2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135777061) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
PubChem CID135777061
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3OS/c1-2-24(11-17-19(21)14-8-4-6-10-16(14)26-17)12-18-22-15-9-5-3-7-13(15)20(25)23-18/h3-10H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyZFTUGLMYFZXBDG-UHFFFAOYSA-N
XLogP4.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135756515
4-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]benzamide
CID 135926229
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 137281094
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135811807
N-(2,6-dimethylphenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808330
N-[(3-chlorophenyl)methyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808460
7-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135520073
2-[[ethyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135808168

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one (CID 135777061) is 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one is CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is ZFTUGLMYFZXBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-2-24(11-17-19(21)14-8-4-6-10-16(14)26-17)12-18-22-15-9-5-3-7-13(15)20(25)23-18/h3-10H,2,11-12H2,1H3,(H,22,23,25).
What are the key properties of 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 383.90 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135777061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).