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

C20H17N3O3S — CID 7274255

IUPAC(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)s1
InChIInChI=1S/C20H17N3O3S/c1-2-17-22-23-20(27-17)21-18(24)13-8-9-15-14(10-13)11-16(26-19(15)25)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,21,23,24)/t16-/m0/s1
InChIKeyIHTXPCKREXEMBV-INIZCTEOSA-N
MW379.44 g/mol
LogP3.81
Rot. Bonds4

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

(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 7274255) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID7274255
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)s1
InChIInChI=1S/C20H17N3O3S/c1-2-17-22-23-20(27-17)21-18(24)13-8-9-15-14(10-13)11-16(26-19(15)25)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,21,23,24)/t16-/m0/s1
InChIKeyIHTXPCKREXEMBV-INIZCTEOSA-N
XLogP3.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40884380
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
1-oxo-3-phenyl-N-(3-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 42920014
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 7274255) is (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CCc1nnc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)s1.
What is the InChIKey of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is IHTXPCKREXEMBV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-17-22-23-20(27-17)21-18(24)13-8-9-15-14(10-13)11-16(26-19(15)25)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,21,23,24)/t16-/m0/s1.
What are the key properties of (3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.81, 4 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)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 7274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).