(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide

C23H23NO3S — CID 8705633

IUPAC(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@@H](SC1CCCCC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO3S/c1-14(28-16-7-3-2-4-8-16)23(27)24-15-11-12-19-20(13-15)22(26)18-10-6-5-9-17(18)21(19)25/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeySMEIPYCNCCBJMQ-CQSZACIVSA-N
MW393.51 g/mol
LogP4.85
Rot. Bonds4

About (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide

(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide (PubChem CID 8705633) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
PubChem CID8705633
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@@H](SC1CCCCC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO3S/c1-14(28-16-7-3-2-4-8-16)23(27)24-15-11-12-19-20(13-15)22(26)18-10-6-5-9-17(18)21(19)25/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeySMEIPYCNCCBJMQ-CQSZACIVSA-N
XLogP4.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-cyclopentylsulfanylpropanamide
CID 7395629
(2S)-N-(4-chlorophenyl)-2-cyclopentylsulfanylpropanamide
CID 7398220
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
(2S)-N-(4-acetylphenyl)-2-cyclopentylsulfanylpropanamide
CID 7825638
4-[[(2R)-2-cyclopentylsulfanylpropanoyl]amino]benzamide
CID 7825696
4-[[(2S)-2-cyclopentylsulfanylpropanoyl]amino]benzamide
CID 7825695
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649
2-(2,4-difluorophenyl)sulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 60597843
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
CID 8705609

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide?
The IUPAC name of (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide (CID 8705633) is (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide.
What is the SMILES notation for (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide?
The canonical SMILES for (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide is C[C@@H](SC1CCCCC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide?
The InChIKey is SMEIPYCNCCBJMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-14(28-16-7-3-2-4-8-16)23(27)24-15-11-12-19-20(13-15)22(26)18-10-6-5-9-17(18)21(19)25/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide?
(2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide has a molecular weight of 393.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexylsulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide is sourced from PubChem (CID 8705633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).