N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide

C15H17N3O2S — CID 119053057

IUPACN-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide
SMILESCn1ccc2ccc(NC(=O)N3CCSCC3)cc2c1=O
InChIInChI=1S/C15H17N3O2S/c1-17-5-4-11-2-3-12(10-13(11)14(17)19)16-15(20)18-6-8-21-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,20)
InChIKeyCUMMULHHGRNUIG-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.12
Rot. Bonds1

About N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide

N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide (PubChem CID 119053057) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide
PubChem CID119053057
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide
SMILESCn1ccc2ccc(NC(=O)N3CCSCC3)cc2c1=O
InChIInChI=1S/C15H17N3O2S/c1-17-5-4-11-2-3-12(10-13(11)14(17)19)16-15(20)18-6-8-21-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,20)
InChIKeyCUMMULHHGRNUIG-UHFFFAOYSA-N
XLogP2.12
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide
CID 136541624
3-(hydroxymethyl)-2-methyl-N-(2-methyl-1-oxoisoquinolin-7-yl)piperidine-1-carboxamide
CID 128788540
N-[1-(2-methylpropyl)indol-5-yl]thiomorpholine-4-carboxamide
CID 52865783
N-(1-methylindazol-5-yl)thiomorpholine-4-carboxamide
CID 72893991
N-(3-ethylphenyl)thiomorpholine-4-carboxamide
CID 3537953
N-(2-methyl-1-benzofuran-5-yl)thiomorpholine-4-carboxamide
CID 72870610
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
N-(1-ethylindol-6-yl)pyrrolidine-1-carboxamide
CID 71874521
N-[3-(carbamoylamino)-4-fluorophenyl]thiomorpholine-4-carboxamide
CID 131961768
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
CID 95302613
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]thiomorpholine-4-carboxamide
CID 72857348
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide?
The IUPAC name of N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide (CID 119053057) is N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide is Cn1ccc2ccc(NC(=O)N3CCSCC3)cc2c1=O.
What is the InChIKey of N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide?
The InChIKey is CUMMULHHGRNUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-17-5-4-11-2-3-12(10-13(11)14(17)19)16-15(20)18-6-8-21-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,20).
What are the key properties of N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide?
N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-oxoisoquinolin-7-yl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 119053057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).