methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate

C18H20N2O3S — CID 124575714

IUPACmethyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C18H20N2O3S/c1-12-3-4-13-9-14(5-6-16(13)19-12)18(22)20-7-8-24-11-15(20)10-17(21)23-2/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyRNKDBZZYQVSLNW-HNNXBMFYSA-N
MW344.44 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate

methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate (PubChem CID 124575714) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
PubChem CID124575714
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1ccc2nc(C)ccc2c1
InChIInChI=1S/C18H20N2O3S/c1-12-3-4-13-9-14(5-6-16(13)19-12)18(22)20-7-8-24-11-15(20)10-17(21)23-2/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyRNKDBZZYQVSLNW-HNNXBMFYSA-N
XLogP2.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
CID 96508157
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675
methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215677
methyl 2-[(3S)-4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)thiomorpholin-3-yl]acetate
CID 96508154
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
CID 99810339
methyl 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
CID 102557959
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789
methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate
CID 71968926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate (CID 124575714) is methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate is COC(=O)C[C@H]1CSCCN1C(=O)c1ccc2nc(C)ccc2c1.
What is the InChIKey of methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate?
The InChIKey is RNKDBZZYQVSLNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-3-4-13-9-14(5-6-16(13)19-12)18(22)20-7-8-24-11-15(20)10-17(21)23-2/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate?
methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate has a molecular weight of 344.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate is sourced from PubChem (CID 124575714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).