2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C23H27N3O2S — CID 8674921

IUPAC2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C23H27N3O2S/c1-3-26-22(28)18-12-16-9-5-6-10-17(16)13-20(18)25-23(26)29-14-21(27)24-19-11-7-4-8-15(19)2/h5-6,9-10,12-13,15,19H,3-4,7-8,11,14H2,1-2H3,(H,24,27)/t15-,19-/m0/s1
InChIKeySNNKTZVYJGMTSW-KXBFYZLASA-N
MW409.56 g/mol
LogP4.36
Rot. Bonds5

About 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 8674921) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID8674921
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C23H27N3O2S/c1-3-26-22(28)18-12-16-9-5-6-10-17(16)13-20(18)25-23(26)29-14-21(27)24-19-11-7-4-8-15(19)2/h5-6,9-10,12-13,15,19H,3-4,7-8,11,14H2,1-2H3,(H,24,27)/t15-,19-/m0/s1
InChIKeySNNKTZVYJGMTSW-KXBFYZLASA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 42983606
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
2-[[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetyl]amino]-N-methylacetamide
CID 8633148
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 8674979
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 8674945
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869056

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 8674921) is 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide is CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is SNNKTZVYJGMTSW-KXBFYZLASA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-26-22(28)18-12-16-9-5-6-10-17(16)13-20(18)25-23(26)29-14-21(27)24-19-11-7-4-8-15(19)2/h5-6,9-10,12-13,15,19H,3-4,7-8,11,14H2,1-2H3,(H,24,27)/t15-,19-/m0/s1.
What are the key properties of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 8674921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).