2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide

C21H23NO4S — CID 87258547

IUPAC2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESC#CCOc1ccc(CCNC(=O)C(O)CSc2ccccc2)cc1OC
InChIInChI=1S/C21H23NO4S/c1-3-13-26-19-10-9-16(14-20(19)25-2)11-12-22-21(24)18(23)15-27-17-7-5-4-6-8-17/h1,4-10,14,18,23H,11-13,15H2,2H3,(H,22,24)
InChIKeyYWXXURXBHAAVLA-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.52
Rot. Bonds10

About 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide

2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide (PubChem CID 87258547) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
PubChem CID87258547
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESC#CCOc1ccc(CCNC(=O)C(O)CSc2ccccc2)cc1OC
InChIInChI=1S/C21H23NO4S/c1-3-13-26-19-10-9-16(14-20(19)25-2)11-12-22-21(24)18(23)15-27-17-7-5-4-6-8-17/h1,4-10,14,18,23H,11-13,15H2,2H3,(H,22,24)
InChIKeyYWXXURXBHAAVLA-UHFFFAOYSA-N
XLogP2.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258388
(2S)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylmethoxypropanamide
CID 87258737
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide (CID 87258547) is 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide is C#CCOc1ccc(CCNC(=O)C(O)CSc2ccccc2)cc1OC.
What is the InChIKey of 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is YWXXURXBHAAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-13-26-19-10-9-16(14-20(19)25-2)11-12-22-21(24)18(23)15-27-17-7-5-4-6-8-17/h1,4-10,14,18,23H,11-13,15H2,2H3,(H,22,24).
What are the key properties of 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide?
2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 385.49 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 87258547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).