N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide

C23H29N3O2S — CID 8539670

IUPACN,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C)[C@H](C)CC
InChIInChI=1S/C23H29N3O2S/c1-6-15(3)26(16(4)7-2)21(27)14-29-23-24-20-13-18-11-9-8-10-17(18)12-19(20)22(28)25(23)5/h8-13,15-16H,6-7,14H2,1-5H3/t15-,16-/m1/s1
InChIKeyLISOHXKXIYYUAQ-HZPDHXFCSA-N
MW411.57 g/mol
LogP4.60
Rot. Bonds7

About N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide

N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide (PubChem CID 8539670) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
PubChem CID8539670
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C)[C@H](C)CC
InChIInChI=1S/C23H29N3O2S/c1-6-15(3)26(16(4)7-2)21(27)14-29-23-24-20-13-18-11-9-8-10-17(18)12-19(20)22(28)25(23)5/h8-13,15-16H,6-7,14H2,1-5H3/t15-,16-/m1/s1
InChIKeyLISOHXKXIYYUAQ-HZPDHXFCSA-N
XLogP4.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8539792
N-methyl-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(thiophen-3-ylmethyl)acetamide
CID 8539618
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 47044774
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 30082558
N-benzyl-N-cyclopropyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 55848685
2,3-dimethylbenzo[g]quinazolin-4-one
CID 95562416
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide (CID 8539670) is N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide is CC[C@@H](C)N(C(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C)[C@H](C)CC.
What is the InChIKey of N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The InChIKey is LISOHXKXIYYUAQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-6-15(3)26(16(4)7-2)21(27)14-29-23-24-20-13-18-11-9-8-10-17(18)12-19(20)22(28)25(23)5/h8-13,15-16H,6-7,14H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide has a molecular weight of 411.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8539670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).