N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H18N4O3S2 — CID 17434452

IUPACN-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H18N4O3S2/c1-13(33-24-26-19(27-28-24)12-14-6-5-11-32-14)23(31)25-18-10-4-9-17-20(18)22(30)16-8-3-2-7-15(16)21(17)29/h2-11,13H,12H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyRHVSPMFYHNBTQP-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.35
Rot. Bonds6

About N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17434452) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17434452
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H18N4O3S2/c1-13(33-24-26-19(27-28-24)12-14-6-5-11-32-14)23(31)25-18-10-4-9-17-20(18)22(30)16-8-3-2-7-15(16)21(17)29/h2-11,13H,12H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyRHVSPMFYHNBTQP-UHFFFAOYSA-N
XLogP4.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
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(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17434452) is N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(Cc2cccs2)n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RHVSPMFYHNBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-13(33-24-26-19(27-28-24)12-14-6-5-11-32-14)23(31)25-18-10-4-9-17-20(18)22(30)16-8-3-2-7-15(16)21(17)29/h2-11,13H,12H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 474.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17434452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).