2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole

C14H13ClN4OS3 — CID 41258808

IUPAC2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CCc2sc(-c3nnc(SCc4nnsc4Cl)o3)cc2C1
InChIInChI=1S/C14H13ClN4OS3/c1-7-2-3-10-8(4-7)5-11(22-10)13-17-18-14(20-13)21-6-9-12(15)23-19-16-9/h5,7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyPPVQSLVZVREYGN-ZETCQYMHSA-N
MW384.94 g/mol
LogP4.72
Rot. Bonds4

About 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 41258808) has the molecular formula C14H13ClN4OS3 and a molecular weight of 384.94 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
PubChem CID41258808
Molecular FormulaC14H13ClN4OS3
Molecular Weight384.94 g/mol
Exact Mass383.99
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
SMILESC[C@H]1CCc2sc(-c3nnc(SCc4nnsc4Cl)o3)cc2C1
InChIInChI=1S/C14H13ClN4OS3/c1-7-2-3-10-8(4-7)5-11(22-10)13-17-18-14(20-13)21-6-9-12(15)23-19-16-9/h5,7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyPPVQSLVZVREYGN-ZETCQYMHSA-N
XLogP4.72
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 8568869
2-(3-methylphenyl)-5-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 41113726
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole
CID 40583723
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
ethyl N-[2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 42902733
2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7421408
N-(2-cyanoethyl)-N-methyl-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671194
2-[2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 40953506
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 40891542
(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41242812
(2S)-2-[[2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 8568840

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole (CID 41258808) is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole is C[C@H]1CCc2sc(-c3nnc(SCc4nnsc4Cl)o3)cc2C1.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is PPVQSLVZVREYGN-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClN4OS3/c1-7-2-3-10-8(4-7)5-11(22-10)13-17-18-14(20-13)21-6-9-12(15)23-19-16-9/h5,7H,2-4,6H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole?
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 384.94 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 41258808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).