(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid

C20H20N2O3S — CID 136746458

IUPAC(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid
SMILESC[C@@H](CCc1sccc1/N=N/c1c(O)ccc2ccccc12)CC(=O)O
InChIInChI=1S/C20H20N2O3S/c1-13(12-19(24)25)6-9-18-16(10-11-26-18)21-22-20-15-5-3-2-4-14(15)7-8-17(20)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,24,25)/b22-21+/t13-/m0/s1
InChIKeyASVAWSJZAJVHOP-NVMIEIDBSA-N
MW368.46 g/mol
LogP6.07
Rot. Bonds7

About (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid

(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid (PubChem CID 136746458) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid
PubChem CID136746458
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid
SMILESC[C@@H](CCc1sccc1/N=N/c1c(O)ccc2ccccc12)CC(=O)O
InChIInChI=1S/C20H20N2O3S/c1-13(12-19(24)25)6-9-18-16(10-11-26-18)21-22-20-15-5-3-2-4-14(15)7-8-17(20)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,24,25)/b22-21+/t13-/m0/s1
InChIKeyASVAWSJZAJVHOP-NVMIEIDBSA-N
XLogP6.07
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid (CID 136746458) is (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid is C[C@@H](CCc1sccc1/N=N/c1c(O)ccc2ccccc12)CC(=O)O.
What is the InChIKey of (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid?
The InChIKey is ASVAWSJZAJVHOP-NVMIEIDBSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13(12-19(24)25)6-9-18-16(10-11-26-18)21-22-20-15-5-3-2-4-14(15)7-8-17(20)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,24,25)/b22-21+/t13-/m0/s1.
What are the key properties of (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid?
(3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid has a molecular weight of 368.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]thiophen-2-yl]-3-methylpentanoic acid is sourced from PubChem (CID 136746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).