methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate

C16H20N2O6S — CID 9084216

IUPACmethyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)c(OC)c2)CCS1
InChIInChI=1S/C16H20N2O6S/c1-22-12-7-10(3-4-11(12)24-9-14(17)19)15(20)18-5-6-25-13(8-18)16(21)23-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,17,19)/t13-/m0/s1
InChIKeyTWQDATYYSMUVKA-ZDUSSCGKSA-N
MW368.41 g/mol
LogP0.29
Rot. Bonds6

About methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate (PubChem CID 9084216) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
PubChem CID9084216
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Namemethyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)c(OC)c2)CCS1
InChIInChI=1S/C16H20N2O6S/c1-22-12-7-10(3-4-11(12)24-9-14(17)19)15(20)18-5-6-25-13(8-18)16(21)23-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,17,19)/t13-/m0/s1
InChIKeyTWQDATYYSMUVKA-ZDUSSCGKSA-N
XLogP0.29
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate
CID 9084208
2-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 119644854
2-[4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 32771644
2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methoxyphenoxy]acetamide
CID 30455552
(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951847
2-[2-methoxy-4-[(4R)-4-propylazepane-1-carbonyl]phenoxy]acetamide
CID 94797465
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
2-[4-(3-aminopiperidine-1-carbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 119380963
2-[4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methoxyphenoxy]acetamide
CID 94809319
2-[2-methoxy-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-N-methylacetamide
CID 119488714

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate (CID 9084216) is methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)c(OC)c2)CCS1.
What is the InChIKey of methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate?
The InChIKey is TWQDATYYSMUVKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-22-12-7-10(3-4-11(12)24-9-14(17)19)15(20)18-5-6-25-13(8-18)16(21)23-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).