(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide

C23H26N4O2S — CID 8674984

IUPAC(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C23H26N4O2S/c1-6-27-21(29)18-11-16-9-7-8-10-17(16)12-19(18)25-22(27)30-15(4)20(28)26-23(5,13-24)14(2)3/h7-12,14-15H,6H2,1-5H3,(H,26,28)/t15-,23+/m1/s1
InChIKeyTVOMSFPBQIOVTP-CMJOXMDJSA-N
MW422.55 g/mol
LogP4.10
Rot. Bonds6

About (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide (PubChem CID 8674984) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
PubChem CID8674984
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C23H26N4O2S/c1-6-27-21(29)18-11-16-9-7-8-10-17(16)12-19(18)25-22(27)30-15(4)20(28)26-23(5,13-24)14(2)3/h7-12,14-15H,6H2,1-5H3,(H,26,28)/t15-,23+/m1/s1
InChIKeyTVOMSFPBQIOVTP-CMJOXMDJSA-N
XLogP4.10
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-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-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 55470443
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide
CID 8973427
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7988567
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 25491438
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 41051130
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25330471

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide (CID 8674984) is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide is CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The InChIKey is TVOMSFPBQIOVTP-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-6-27-21(29)18-11-16-9-7-8-10-17(16)12-19(18)25-22(27)30-15(4)20(28)26-23(5,13-24)14(2)3/h7-12,14-15H,6H2,1-5H3,(H,26,28)/t15-,23+/m1/s1.
What are the key properties of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide has a molecular weight of 422.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8674984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).