[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C23H23NO3S — CID 23864438

IUPAC[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESC=C[C@@H](C)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H23NO3S/c1-4-15(2)22(20-13-14-21(25)19-8-6-5-7-18(19)20)27-23(26)24-16-9-11-17(28-3)12-10-16/h4-15,22,25H,1H2,2-3H3,(H,24,26)/t15-,22+/m1/s1
InChIKeyVWQYRDWTNOOAJU-QRQCRPRQSA-N
MW393.51 g/mol
LogP6.38
Rot. Bonds6

About [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23864438) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23864438
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESC=C[C@@H](C)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H23NO3S/c1-4-15(2)22(20-13-14-21(25)19-8-6-5-7-18(19)20)27-23(26)24-16-9-11-17(28-3)12-10-16/h4-15,22,25H,1H2,2-3H3,(H,24,26)/t15-,22+/m1/s1
InChIKeyVWQYRDWTNOOAJU-QRQCRPRQSA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.38
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

[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23948333
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(3R,4S)-4-(4-hydroxynaphthalen-1-yl)-3-methyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23749600
[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23747989
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778873
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23864438) is [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate is C=C[C@@H](C)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is VWQYRDWTNOOAJU-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-4-15(2)22(20-13-14-21(25)19-8-6-5-7-18(19)20)27-23(26)24-16-9-11-17(28-3)12-10-16/h4-15,22,25H,1H2,2-3H3,(H,24,26)/t15-,22+/m1/s1.
What are the key properties of [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 393.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23864438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).