N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C14H17N3OS3 — CID 7920107

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C14H17N3OS3/c1-2-19-14-17-16-13(21-14)15-12(18)11-8-9-6-4-3-5-7-10(9)20-11/h8H,2-7H2,1H3,(H,15,16,18)
InChIKeyRFXIJAPJDHNQJR-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.23
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 7920107) 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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID7920107
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C14H17N3OS3/c1-2-19-14-17-16-13(21-14)15-12(18)11-8-9-6-4-3-5-7-10(9)20-11/h8H,2-7H2,1H3,(H,15,16,18)
InChIKeyRFXIJAPJDHNQJR-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2558414
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2641178
4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 19219392
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2669775
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112807865
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7942510
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-methylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134490422
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23861141
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86976942

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 7920107) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCSc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is RFXIJAPJDHNQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-2-19-14-17-16-13(21-14)15-12(18)11-8-9-6-4-3-5-7-10(9)20-11/h8H,2-7H2,1H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 339.51 g/mol, XLogP of 4.23, 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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 7920107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).