(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

C19H19N3O3S — CID 94413793

IUPAC(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccnc2N2CCSCC2)Cc2ccccc21
InChIInChI=1S/C19H19N3O3S/c23-18(16-12-13-4-1-2-5-14(13)19(24)25-16)21-15-6-3-7-20-17(15)22-8-10-26-11-9-22/h1-7,16H,8-12H2,(H,21,23)/t16-/m0/s1
InChIKeyPZNXGDRPTDIQDG-INIZCTEOSA-N
MW369.45 g/mol
LogP2.36
Rot. Bonds3

About (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 94413793) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID94413793
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2cccnc2N2CCSCC2)Cc2ccccc21
InChIInChI=1S/C19H19N3O3S/c23-18(16-12-13-4-1-2-5-14(13)19(24)25-16)21-15-6-3-7-20-17(15)22-8-10-26-11-9-22/h1-7,16H,8-12H2,(H,21,23)/t16-/m0/s1
InChIKeyPZNXGDRPTDIQDG-INIZCTEOSA-N
XLogP2.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 39167010
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 99819496
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51098013
(3R)-1-oxo-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 31926300

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide (CID 94413793) is (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2cccnc2N2CCSCC2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PZNXGDRPTDIQDG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-18(16-12-13-4-1-2-5-14(13)19(24)25-16)21-15-6-3-7-20-17(15)22-8-10-26-11-9-22/h1-7,16H,8-12H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 94413793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).