2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C22H20N4OS4 — CID 41378065

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)s2)c1
InChIInChI=1S/C22H20N4OS4/c1-14-4-2-5-15(12-14)23-21-24-25-22(31-21)30-13-19(27)26-9-7-17-16(8-11-29-17)20(26)18-6-3-10-28-18/h2-6,8,10-12,20H,7,9,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyFZYGVKJBIFHNEG-HXUWFJFHSA-N
MW484.70 g/mol
LogP5.98
Rot. Bonds6

About 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 41378065) has the molecular formula C22H20N4OS4 and a molecular weight of 484.70 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID41378065
Molecular FormulaC22H20N4OS4
Molecular Weight484.70 g/mol
Exact Mass484.05
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cccc(Nc2nnc(SCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)s2)c1
InChIInChI=1S/C22H20N4OS4/c1-14-4-2-5-15(12-14)23-21-24-25-22(31-21)30-13-19(27)26-9-7-17-16(8-11-29-17)20(26)18-6-3-10-28-18/h2-6,8,10-12,20H,7,9,13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyFZYGVKJBIFHNEG-HXUWFJFHSA-N
XLogP5.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 25353003
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24570950
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41042183
N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 51934837
1-[(2R)-2-ethylpiperidin-1-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
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1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41012822
N-(3-methylphenyl)-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128705
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 2406744
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 9221235
2-(4-methoxyphenyl)sulfanyl-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9075414
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 9221236

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 41378065) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cccc(Nc2nnc(SCC(=O)N3CCc4sccc4[C@@H]3c3cccs3)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is FZYGVKJBIFHNEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4OS4/c1-14-4-2-5-15(12-14)23-21-24-25-22(31-21)30-13-19(27)26-9-7-17-16(8-11-29-17)20(26)18-6-3-10-28-18/h2-6,8,10-12,20H,7,9,13H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 484.70 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 41378065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).