(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide

C23H24N2O4S — CID 99790592

IUPAC(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C23H24N2O4S/c1-15-17(20(26)25-10-12-30-13-11-25)8-5-9-19(15)24-22(28)23(2)14-16-6-3-4-7-18(16)21(27)29-23/h3-9H,10-14H2,1-2H3,(H,24,28)/t23-/m1/s1
InChIKeyBDZSIPNFEDZSIL-HSZRJFAPSA-N
MW424.52 g/mol
LogP3.29
Rot. Bonds3

About (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide

(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 99790592) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID99790592
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C23H24N2O4S/c1-15-17(20(26)25-10-12-30-13-11-25)8-5-9-19(15)24-22(28)23(2)14-16-6-3-4-7-18(16)21(27)29-23/h3-9H,10-14H2,1-2H3,(H,24,28)/t23-/m1/s1
InChIKeyBDZSIPNFEDZSIL-HSZRJFAPSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 102555612
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427451
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
3-amino-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119310619
2-methyl-3-(methylamino)-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119761388
3-amino-2-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-3-phenylpropanamide
CID 119761379
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide (CID 99790592) is (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide is Cc1c(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cccc1C(=O)N1CCSCC1.
What is the InChIKey of (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is BDZSIPNFEDZSIL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-17(20(26)25-10-12-30-13-11-25)8-5-9-19(15)24-22(28)23(2)14-16-6-3-4-7-18(16)21(27)29-23/h3-9H,10-14H2,1-2H3,(H,24,28)/t23-/m1/s1.
What are the key properties of (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide?
(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 99790592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).