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

C18H16N4O2S3 — CID 18270821

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(-c3cccs3)o2)sc2c1CCCC2
InChIInChI=1S/C18H16N4O2S3/c19-10-12-11-4-1-2-5-13(11)27-17(12)20-15(23)7-9-26-18-22-21-16(24-18)14-6-3-8-25-14/h3,6,8H,1-2,4-5,7,9H2,(H,20,23)
InChIKeyGKIARYPEDRXVEZ-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 18270821) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
PubChem CID18270821
Molecular FormulaC18H16N4O2S3
Molecular Weight416.55 g/mol
Exact Mass416.04
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(-c3cccs3)o2)sc2c1CCCC2
InChIInChI=1S/C18H16N4O2S3/c19-10-12-11-4-1-2-5-13(11)27-17(12)20-15(23)7-9-26-18-22-21-16(24-18)14-6-3-8-25-14/h3,6,8H,1-2,4-5,7,9H2,(H,20,23)
InChIKeyGKIARYPEDRXVEZ-UHFFFAOYSA-N
XLogP4.73
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[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
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30136040
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18207765
4-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294163
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9268133
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725671
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3627913
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2406698
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(NC(=O)CCSc2nnc(-c3cccs3)o2)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is GKIARYPEDRXVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c19-10-12-11-4-1-2-5-13(11)27-17(12)20-15(23)7-9-26-18-22-21-16(24-18)14-6-3-8-25-14/h3,6,8H,1-2,4-5,7,9H2,(H,20,23).
What are the key properties of 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?
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 has a molecular weight of 416.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18270821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).