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

C13H15N3OS3 — CID 1247777

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)9-7-19-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,15,17)
InChIKeyCTZQTQYATIIITQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.84
Rot. Bonds4

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1247777) has the molecular formula C13H15N3OS3 and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1247777
Molecular FormulaC13H15N3OS3
Molecular Weight325.48 g/mol
Exact Mass325.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCSc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)9-7-19-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,15,17)
InChIKeyCTZQTQYATIIITQ-UHFFFAOYSA-N
XLogP3.84
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1247777) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CTZQTQYATIIITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)9-7-19-10-6-4-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,15,17).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 325.48 g/mol, XLogP of 3.84, 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)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1247777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).