N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide

C21H20N4O2S — CID 17404996

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1cccc2c(=O)n(CC(=O)NCCSCc3ccccc3C#N)cnc12
InChIInChI=1S/C21H20N4O2S/c1-15-5-4-8-18-20(15)24-14-25(21(18)27)12-19(26)23-9-10-28-13-17-7-3-2-6-16(17)11-22/h2-8,14H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyUPNWUURMSJVPDW-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 17404996) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID17404996
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1cccc2c(=O)n(CC(=O)NCCSCc3ccccc3C#N)cnc12
InChIInChI=1S/C21H20N4O2S/c1-15-5-4-8-18-20(15)24-14-25(21(18)27)12-19(26)23-9-10-28-13-17-7-3-2-6-16(17)11-22/h2-8,14H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyUPNWUURMSJVPDW-UHFFFAOYSA-N
XLogP2.63
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 46571757
2-(8-methyl-4-oxoquinazolin-3-yl)-N-[2-(2-methyl-3-pyridinyl)ethyl]acetamide
CID 136567983
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55475405
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
4-methoxy-N-[2-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]ethyl]benzamide
CID 55878694
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770445
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
2-(8-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27016294
2-methyl-N-[4-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 42123099
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-(1-cyanocycloheptyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 60512610
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27022306

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide (CID 17404996) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide is Cc1cccc2c(=O)n(CC(=O)NCCSCc3ccccc3C#N)cnc12.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is UPNWUURMSJVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-15-5-4-8-18-20(15)24-14-25(21(18)27)12-19(26)23-9-10-28-13-17-7-3-2-6-16(17)11-22/h2-8,14H,9-10,12-13H2,1H3,(H,23,26).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 17404996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).