[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C22H21NO3S — CID 23778446

IUPAC[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESC=CC[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C22H21NO3S/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)26-22(25)23-15-9-11-16(27-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m1/s1
InChIKeyUZVFGWSYIATTNE-OAQYLSRUSA-N
MW379.48 g/mol
LogP6.13
Rot. Bonds6

About [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23778446) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23778446
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESC=CC[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C22H21NO3S/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)26-22(25)23-15-9-11-16(27-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m1/s1
InChIKeyUZVFGWSYIATTNE-OAQYLSRUSA-N
XLogP6.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23948333
[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23747989
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976552
(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
CID 23948300
2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
CID 68545764
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
3-(2-hydroxyphenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370206
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23864607
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23778446) is [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate is C=CC[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is UZVFGWSYIATTNE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)26-22(25)23-15-9-11-16(27-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 379.48 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23778446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).