(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H18N4O3S — CID 8988160

IUPAC(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N4O3S/c1-3-25-11-22-24-21(25)29-12(2)20(28)23-13-8-9-16-17(10-13)19(27)15-7-5-4-6-14(15)18(16)26/h4-12H,3H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeySIFFFUTTZVXKRM-LBPRGKRZSA-N
MW406.47 g/mol
LogP3.19
Rot. Bonds5

About (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8988160) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8988160
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N4O3S/c1-3-25-11-22-24-21(25)29-12(2)20(28)23-13-8-9-16-17(10-13)19(27)15-7-5-4-6-14(15)18(16)26/h4-12H,3H2,1-2H3,(H,23,28)/t12-/m0/s1
InChIKeySIFFFUTTZVXKRM-LBPRGKRZSA-N
XLogP3.19
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462840
(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)propanamide
CID 24501065
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957969
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8987966
2-(2,4-difluorophenyl)sulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 60597843
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739449
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 7704629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 32547235

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8988160) is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SIFFFUTTZVXKRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-3-25-11-22-24-21(25)29-12(2)20(28)23-13-8-9-16-17(10-13)19(27)15-7-5-4-6-14(15)18(16)26/h4-12H,3H2,1-2H3,(H,23,28)/t12-/m0/s1.
What are the key properties of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 406.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8988160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).