3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane

C19H23ClN2O4S — CID 167674957

IUPAC3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane
SMILESO=C(O)CC[C@H]1CN(c2cncc(OCc3ccc(Cl)cc3)c2)CCO1.S
InChIInChI=1S/C19H21ClN2O4.H2S/c20-15-3-1-14(2-4-15)13-26-18-9-16(10-21-11-18)22-7-8-25-17(12-22)5-6-19(23)24;/h1-4,9-11,17H,5-8,12-13H2,(H,23,24);1H2/t17-;/m0./s1
InChIKeyURDVJWFESWJABC-LMOVPXPDSA-N
MW410.92 g/mol
LogP3.50
Rot. Bonds7

About 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane

3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane (PubChem CID 167674957) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane.

Molecular Properties

Compound Name3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane
PubChem CID167674957
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane
SMILESO=C(O)CC[C@H]1CN(c2cncc(OCc3ccc(Cl)cc3)c2)CCO1.S
InChIInChI=1S/C19H21ClN2O4.H2S/c20-15-3-1-14(2-4-15)13-26-18-9-16(10-21-11-18)22-7-8-25-17(12-22)5-6-19(23)24;/h1-4,9-11,17H,5-8,12-13H2,(H,23,24);1H2/t17-;/m0./s1
InChIKeyURDVJWFESWJABC-LMOVPXPDSA-N
XLogP3.50
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane with MolForge

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Related Compounds

3-[(2S)-4-[5-[(1-ethylpiperidin-4-yl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid
CID 167613073
4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholine-2-carboxylic acid
CID 175625254
2-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-2-yl]pyridine-4-carboxylic acid
CID 167542361
2-(4-pyridin-4-ylmorpholin-2-yl)acetic acid
CID 66435959
5-[(2S)-2-(2-aminoethyl)morpholin-4-yl]-2-(2-phenylmethoxyethyl)pyridazin-3-one
CID 31224894
4-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzoic acid
CID 106698444
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
3-methyl-6-[4-[5-[(4-methylcyclohexyl)methoxy]-3-pyridinyl]morpholin-2-yl]pyridine-2-carboxylic acid
CID 167688820
[2-(4-chlorophenyl)morpholin-4-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 55947511
2-[4-[5-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]morpholin-2-yl]cyclopropane-1-carboxylic acid
CID 175624835
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
1-[5-[2-(oxolan-2-yl)ethoxy]-3-pyridinyl]piperidin-3-amine
CID 65165890

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane?
The IUPAC name of 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane (CID 167674957) is 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane.
What is the SMILES notation for 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane?
The canonical SMILES for 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane is O=C(O)CC[C@H]1CN(c2cncc(OCc3ccc(Cl)cc3)c2)CCO1.S.
What is the InChIKey of 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane?
The InChIKey is URDVJWFESWJABC-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H21ClN2O4.H2S/c20-15-3-1-14(2-4-15)13-26-18-9-16(10-21-11-18)22-7-8-25-17(12-22)5-6-19(23)24;/h1-4,9-11,17H,5-8,12-13H2,(H,23,24);1H2/t17-;/m0./s1.
What are the key properties of 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane?
3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane has a molecular weight of 410.92 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane is sourced from PubChem (CID 167674957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).