2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C19H15BrN4O2S2 — CID 1122049

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C19H15BrN4O2S2/c20-12-7-5-11(6-8-12)17-23-24-19(26-17)27-10-16(25)22-18-14(9-21)13-3-1-2-4-15(13)28-18/h5-8H,1-4,10H2,(H,22,25)
InChIKeyMFAIIAMINPUJEA-UHFFFAOYSA-N
MW475.39 g/mol
LogP5.04
Rot. Bonds5

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 1122049) has the molecular formula C19H15BrN4O2S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID1122049
Molecular FormulaC19H15BrN4O2S2
Molecular Weight475.39 g/mol
Exact Mass473.98
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C19H15BrN4O2S2/c20-12-7-5-11(6-8-12)17-23-24-19(26-17)27-10-16(25)22-18-14(9-21)13-3-1-2-4-15(13)28-18/h5-8H,1-4,10H2,(H,22,25)
InChIKeyMFAIIAMINPUJEA-UHFFFAOYSA-N
XLogP5.04
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165778
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 46683992
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 25465896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 18270821
ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4607771
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3281599
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18097490
4-bromo-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2968293
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 124928851
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 19724575

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 1122049) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)sc2c1CCCC2.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is MFAIIAMINPUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2/c20-12-7-5-11(6-8-12)17-23-24-19(26-17)27-10-16(25)22-18-14(9-21)13-3-1-2-4-15(13)28-18/h5-8H,1-4,10H2,(H,22,25).
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 475.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 1122049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).