methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate

C18H21NO4S — CID 9233693

IUPACmethyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2c(O)ccc3ccc(OC)cc23)CCS1
InChIInChI=1S/C18H21NO4S/c1-22-13-5-3-12-4-6-16(20)15(14(12)9-13)10-19-7-8-24-17(11-19)18(21)23-2/h3-6,9,17,20H,7-8,10-11H2,1-2H3/t17-/m1/s1
InChIKeyLIDREWSHFISVSA-QGZVFWFLSA-N
MW347.44 g/mol
LogP2.64
Rot. Bonds4

About methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate (PubChem CID 9233693) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate
PubChem CID9233693
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2c(O)ccc3ccc(OC)cc23)CCS1
InChIInChI=1S/C18H21NO4S/c1-22-13-5-3-12-4-6-16(20)15(14(12)9-13)10-19-7-8-24-17(11-19)18(21)23-2/h3-6,9,17,20H,7-8,10-11H2,1-2H3/t17-/m1/s1
InChIKeyLIDREWSHFISVSA-QGZVFWFLSA-N
XLogP2.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 75412809
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
1-[[(2S)-2-ethylmorpholin-4-yl]methyl]-7-methoxynaphthalen-2-ol
CID 34894357
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-methoxynaphthalen-2-ol
CID 26031863
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813659
1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55865729
7-methoxy-1-[[(2S)-2-phenylazetidin-1-yl]methyl]naphthalen-2-ol
CID 95150098
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 9325307
methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
CID 9084244

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate (CID 9233693) is methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(Cc2c(O)ccc3ccc(OC)cc23)CCS1.
What is the InChIKey of methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate?
The InChIKey is LIDREWSHFISVSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-22-13-5-3-12-4-6-16(20)15(14(12)9-13)10-19-7-8-24-17(11-19)18(21)23-2/h3-6,9,17,20H,7-8,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).