6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H17N3O3S — CID 4907284

IUPAC6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1nnc(CC)s1)OC2=O
InChIInChI=1S/C16H17N3O3S/c1-3-9-5-6-11-10(7-9)8-12(22-15(11)21)14(20)17-16-19-18-13(4-2)23-16/h5-7,12H,3-4,8H2,1-2H3,(H,17,19,20)
InChIKeySHNYGFBOHGMIGE-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.38
Rot. Bonds4

About 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4907284) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4907284
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1nnc(CC)s1)OC2=O
InChIInChI=1S/C16H17N3O3S/c1-3-9-5-6-11-10(7-9)8-12(22-15(11)21)14(20)17-16-19-18-13(4-2)23-16/h5-7,12H,3-4,8H2,1-2H3,(H,17,19,20)
InChIKeySHNYGFBOHGMIGE-UHFFFAOYSA-N
XLogP2.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4906516
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4910536
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230111
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906500
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 56570239
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904418
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 107641478
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4907284) is 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCc1ccc2c(c1)CC(C(=O)Nc1nnc(CC)s1)OC2=O.
What is the InChIKey of 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SHNYGFBOHGMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-9-5-6-11-10(7-9)8-12(22-15(11)21)14(20)17-16-19-18-13(4-2)23-16/h5-7,12H,3-4,8H2,1-2H3,(H,17,19,20).
What are the key properties of 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4907284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).