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

C16H17N3O3S2 — CID 4906500

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCCCSc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C16H17N3O3S2/c1-2-3-8-23-16-19-18-15(24-16)17-13(20)12-9-10-6-4-5-7-11(10)14(21)22-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20)
InChIKeyGJPMWCFJWBVPPG-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.15
Rot. Bonds6

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

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4906500) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4906500
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCCCSc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C16H17N3O3S2/c1-2-3-8-23-16-19-18-15(24-16)17-13(20)12-9-10-6-4-5-7-11(10)14(21)22-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20)
InChIKeyGJPMWCFJWBVPPG-UHFFFAOYSA-N
XLogP3.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4910536
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
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)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
(3R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 939005
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159994

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4906500) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCCCSc1nnc(NC(=O)C2Cc3ccccc3C(=O)O2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is GJPMWCFJWBVPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-2-3-8-23-16-19-18-15(24-16)17-13(20)12-9-10-6-4-5-7-11(10)14(21)22-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,20).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4906500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).