(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C28H24N4O4S2 — CID 98408948

About (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 98408948) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 98408948
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H24N4O4S2/c1-16(38-28-31-30-26(23-9-5-13-37-23)32(28)15-18-6-4-12-36-18)27(35)29-17-10-11-21-22(14-17)25(34)20-8-3-2-7-19(20)24(21)33/h2-3,5,7-11,13-14,16,18H,4,6,12,15H2,1H3,(H,29,35)/t16-,18+/m0/s1
• InChIKey: LFJNHTRCYRFQBD-FUHWJXTLSA-N
• XLogP: 5.08
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 98408948) is (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is LFJNHTRCYRFQBD-FUHWJXTLSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-16(38-28-31-30-26(23-9-5-13-37-23)32(28)15-18-6-4-12-36-18)27(35)29-17-10-11-21-22(14-17)25(34)20-8-3-2-7-19(20)24(21)33/h2-3,5,7-11,13-14,16,18H,4,6,12,15H2,1H3,(H,29,35)/t16-,18+/m0/s1.

What are the key properties of (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 544.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 98408948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).