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

C14H17N3OS2 — CID 2595057

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C14H17N3OS2/c1-2-12-16-17-14(20-12)15-13(18)11-8-9-6-4-3-5-7-10(9)19-11/h8H,2-7H2,1H3,(H,15,17,18)
InChIKeyGHQJXEBIEMYWEU-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.68
Rot. Bonds3

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 2595057) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID2595057
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1
InChIInChI=1S/C14H17N3OS2/c1-2-12-16-17-14(20-12)15-13(18)11-8-9-6-4-3-5-7-10(9)19-11/h8H,2-7H2,1H3,(H,15,17,18)
InChIKeyGHQJXEBIEMYWEU-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 2595057) is N-(5-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCc1nnc(NC(=O)c2cc3c(s2)CCCCC3)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is GHQJXEBIEMYWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-12-16-17-14(20-12)15-13(18)11-8-9-6-4-3-5-7-10(9)19-11/h8H,2-7H2,1H3,(H,15,17,18).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2595057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).