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

C27H22N4O3S — CID 29462840

IUPAC(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESCc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C27H22N4O3S/c1-15-8-11-23(16(2)12-15)31-14-28-30-27(31)35-17(3)26(34)29-18-9-10-21-22(13-18)25(33)20-7-5-4-6-19(20)24(21)32/h4-14,17H,1-3H3,(H,29,34)/t17-/m0/s1
InChIKeyXJEXBMHGIYXCMV-KRWDZBQOSA-N
MW482.57 g/mol
LogP4.78
Rot. Bonds5

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

(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide (PubChem CID 29462840) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
PubChem CID29462840
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESCc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C27H22N4O3S/c1-15-8-11-23(16(2)12-15)31-14-28-30-27(31)35-17(3)26(34)29-18-9-10-21-22(13-18)25(33)20-7-5-4-6-19(20)24(21)32/h4-14,17H,1-3H3,(H,29,34)/t17-/m0/s1
InChIKeyXJEXBMHGIYXCMV-KRWDZBQOSA-N
XLogP4.78
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.78
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

(2R)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 29462838
N-(3-bromophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424142
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8988160
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624680
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236127
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624369
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The IUPAC name of (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide (CID 29462840) is (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide is Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The InChIKey is XJEXBMHGIYXCMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-15-8-11-23(16(2)12-15)31-14-28-30-27(31)35-17(3)26(34)29-18-9-10-21-22(13-18)25(33)20-7-5-4-6-19(20)24(21)32/h4-14,17H,1-3H3,(H,29,34)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
(2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide has a molecular weight of 482.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide is sourced from PubChem (CID 29462840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).