N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide

C22H27N3O2S — CID 8539792

IUPACN-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C
InChIInChI=1S/C22H27N3O2S/c1-4-5-6-9-15(2)23-20(26)14-28-22-24-19-13-17-11-8-7-10-16(17)12-18(19)21(27)25(22)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyQHMVNWUCEBMOBP-HNNXBMFYSA-N
MW397.54 g/mol
LogP4.26
Rot. Bonds8

About N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide

N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide (PubChem CID 8539792) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
PubChem CID8539792
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
SMILESCCCCC[C@H](C)NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C
InChIInChI=1S/C22H27N3O2S/c1-4-5-6-9-15(2)23-20(26)14-28-22-24-19-13-17-11-8-7-10-16(17)12-18(19)21(27)25(22)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyQHMVNWUCEBMOBP-HNNXBMFYSA-N
XLogP4.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
N,N-bis[(2R)-butan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8539670
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2624250
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
N-[(2S)-heptan-2-yl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581829
N-(butylcarbamoyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8973360
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide (CID 8539792) is N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide is CCCCC[C@H](C)NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1C.
What is the InChIKey of N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
The InChIKey is QHMVNWUCEBMOBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-5-6-9-15(2)23-20(26)14-28-22-24-19-13-17-11-8-7-10-16(17)12-18(19)21(27)25(22)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide?
N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide has a molecular weight of 397.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-heptan-2-yl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8539792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).