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

C14H17N3OS3 — CID 2960053

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIInChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10-7-20-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyVNPMBHGRMJRUQR-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.09
Rot. Bonds4

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2960053) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2960053
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIInChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10-7-20-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyVNPMBHGRMJRUQR-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.09
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)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1247777
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245900
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 2201446
6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3158985
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3158986
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2558414
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4832875
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 978275
N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6623365
N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6625184
N~3~-[5-(3,5-Dimethylpiperidino)-1,3,4-thiadiazol-2-YL]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20885164
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1247490

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2960053) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCSc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VNPMBHGRMJRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10-7-20-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 339.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2960053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).