N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

C20H21N3O2S — CID 4064736

IUPACN-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-14-7-9-16(10-8-14)13-26-20-22-18-6-4-3-5-17(18)19(25)23(20)12-11-21-15(2)24/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyFKEKPLWFIFPNLW-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.13
Rot. Bonds6

About N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (PubChem CID 4064736) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
PubChem CID4064736
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-14-7-9-16(10-8-14)13-26-20-22-18-6-4-3-5-17(18)19(25)23(20)12-11-21-15(2)24/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyFKEKPLWFIFPNLW-UHFFFAOYSA-N
XLogP3.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ME0328
CID 135566764
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
3(4H)-Quinazolineacetamide, 4-oxo-N-phenyl-
CID 742756
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
Bis-quinazolinone 5
CID 145996538
Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-(4-oxo-3H-quinazolin-2-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 136229577
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (CID 4064736) is N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is CC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The InChIKey is FKEKPLWFIFPNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-7-9-16(10-8-14)13-26-20-22-18-6-4-3-5-17(18)19(25)23(20)12-11-21-15(2)24/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is sourced from PubChem (CID 4064736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).