(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide

C21H22N4O2S — CID 8973427

IUPAC(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)CCC#N)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C21H22N4O2S/c1-4-25-20(27)17-12-15-8-5-6-9-16(15)13-18(17)23-21(25)28-14(2)19(26)24(3)11-7-10-22/h5-6,8-9,12-14H,4,7,11H2,1-3H3/t14-/m0/s1
InChIKeyGPLSKXWRSCJMOT-AWEZNQCLSA-N
MW394.50 g/mol
LogP3.42
Rot. Bonds6

About (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide

(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide (PubChem CID 8973427) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide
PubChem CID8973427
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)N(C)CCC#N)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C21H22N4O2S/c1-4-25-20(27)17-12-15-8-5-6-9-16(15)13-18(17)23-21(25)28-14(2)19(26)24(3)11-7-10-22/h5-6,8-9,12-14H,4,7,11H2,1-3H3/t14-/m0/s1
InChIKeyGPLSKXWRSCJMOT-AWEZNQCLSA-N
XLogP3.42
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-ethyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8836129
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674984
(2R)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674923
(2S)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674922
(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
CID 8983556
(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521331
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 25363838
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
N,N-diethyl-2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 4314425
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42982113

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide (CID 8973427) is (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide is CCn1c(S[C@@H](C)C(=O)N(C)CCC#N)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide?
The InChIKey is GPLSKXWRSCJMOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-25-20(27)17-12-15-8-5-6-9-16(15)13-18(17)23-21(25)28-14(2)19(26)24(3)11-7-10-22/h5-6,8-9,12-14H,4,7,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide?
(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide has a molecular weight of 394.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 8973427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).