N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H17N3OS3 — CID 2558414

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H17N3OS3/c22-16(15-10-13-8-4-5-9-14(13)24-15)19-17-20-21-18(25-17)23-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,20,22)
InChIKeyGQYWYKDHLVSFBI-UHFFFAOYSA-N
MW387.56 g/mol
LogP5.02
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2558414) has the molecular formula C18H17N3OS3 and a molecular weight of 387.56 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2558414
Molecular FormulaC18H17N3OS3
Molecular Weight387.56 g/mol
Exact Mass387.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H17N3OS3/c22-16(15-10-13-8-4-5-9-14(13)24-15)19-17-20-21-18(25-17)23-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,20,22)
InChIKeyGQYWYKDHLVSFBI-UHFFFAOYSA-N
XLogP5.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7920107
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119264879
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2669775
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2641178
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17439101
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2558414) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is GQYWYKDHLVSFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS3/c22-16(15-10-13-8-4-5-9-14(13)24-15)19-17-20-21-18(25-17)23-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,20,22).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 387.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).