methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate

C15H17NO3S — CID 97159017

IUPACmethyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2cc3ccccc3s2)CCO1
InChIInChI=1S/C15H17NO3S/c1-18-15(17)13-10-16(6-7-19-13)9-12-8-11-4-2-3-5-14(11)20-12/h2-5,8,13H,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyVWGXLBWDJVZLJU-ZDUSSCGKSA-N
MW291.37 g/mol
LogP2.28
Rot. Bonds3

About methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate

methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate (PubChem CID 97159017) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
PubChem CID97159017
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2cc3ccccc3s2)CCO1
InChIInChI=1S/C15H17NO3S/c1-18-15(17)13-10-16(6-7-19-13)9-12-8-11-4-2-3-5-14(11)20-12/h2-5,8,13H,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyVWGXLBWDJVZLJU-ZDUSSCGKSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
methyl 4-(4-phenylbutyl)morpholine-2-carboxylate
CID 114334492
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
methyl 4-[2-(benzylamino)-2-oxoethyl]morpholine-2-carboxylate
CID 78925882
methyl 4-(3-phenoxypropyl)morpholine-2-carboxylate
CID 78926387
methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate
CID 95295840
methyl 4-[[3-(aminomethyl)-5-fluorophenyl]methyl]morpholine-2-carboxylate
CID 115533840

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate (CID 97159017) is methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate is COC(=O)[C@@H]1CN(Cc2cc3ccccc3s2)CCO1.
What is the InChIKey of methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate?
The InChIKey is VWGXLBWDJVZLJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-18-15(17)13-10-16(6-7-19-13)9-12-8-11-4-2-3-5-14(11)20-12/h2-5,8,13H,6-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate?
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate is sourced from PubChem (CID 97159017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).