2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

C22H19N3O3S3 — CID 30359719

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1
InChIInChI=1S/C22H19N3O3S3/c1-2-3-11-29-21-24-25-22(31-21)30-12-17(26)23-16-10-6-9-15-18(16)20(28)14-8-5-4-7-13(14)19(15)27/h4-10H,2-3,11-12H2,1H3,(H,23,26)
InChIKeyFXWGSFAFMHBBNR-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.94
Rot. Bonds8

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 30359719) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID30359719
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1
InChIInChI=1S/C22H19N3O3S3/c1-2-3-11-29-21-24-25-22(31-21)30-12-17(26)23-16-10-6-9-15-18(16)20(28)14-8-5-4-7-13(14)19(15)27/h4-10H,2-3,11-12H2,1H3,(H,23,26)
InChIKeyFXWGSFAFMHBBNR-UHFFFAOYSA-N
XLogP4.94
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 55764742
N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4828384
N-(2-bromophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737898
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 30359775
N-(9,10-dioxoanthracen-1-yl)-2-(dipropylamino)acetamide
CID 34599401
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23100673
2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 8934814

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 30359719) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is CCCCSc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is FXWGSFAFMHBBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c1-2-3-11-29-21-24-25-22(31-21)30-12-17(26)23-16-10-6-9-15-18(16)20(28)14-8-5-4-7-13(14)19(15)27/h4-10H,2-3,11-12H2,1H3,(H,23,26).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 469.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 30359719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).