(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C15H15N3O3S — CID 7274307

IUPAC(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1nnc(NC(=O)[C@@H]2Cc3ccc(C)cc3C(=O)O2)s1
InChIInChI=1S/C15H15N3O3S/c1-3-12-17-18-15(22-12)16-13(19)11-7-9-5-4-8(2)6-10(9)14(20)21-11/h4-6,11H,3,7H2,1-2H3,(H,16,18,19)/t11-/m0/s1
InChIKeyAYHZHOVAIQJGLO-NSHDSACASA-N
MW317.37 g/mol
LogP2.13
Rot. Bonds3

About (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7274307) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7274307
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1nnc(NC(=O)[C@@H]2Cc3ccc(C)cc3C(=O)O2)s1
InChIInChI=1S/C15H15N3O3S/c1-3-12-17-18-15(22-12)16-13(19)11-7-9-5-4-8(2)6-10(9)14(20)21-11/h4-6,11H,3,7H2,1-2H3,(H,16,18,19)/t11-/m0/s1
InChIKeyAYHZHOVAIQJGLO-NSHDSACASA-N
XLogP2.13
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
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
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274255
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 107641478
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7274307) is (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCc1nnc(NC(=O)[C@@H]2Cc3ccc(C)cc3C(=O)O2)s1.
What is the InChIKey of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is AYHZHOVAIQJGLO-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-12-17-18-15(22-12)16-13(19)11-7-9-5-4-8(2)6-10(9)14(20)21-11/h4-6,11H,3,7H2,1-2H3,(H,16,18,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7274307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).