2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

C26H25ClN2O4S — CID 87091604

IUPAC2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESCON(Cc1ccccc1)C(=S)N1CCc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C26H25ClN2O4S/c1-32-29(16-18-7-3-2-4-8-18)26(34)28-14-13-19-9-5-6-10-21(19)25(28)22-15-20(27)11-12-23(22)33-17-24(30)31/h2-12,15,25H,13-14,16-17H2,1H3,(H,30,31)
InChIKeyDDNDTTVNQDGQDA-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.10
Rot. Bonds7

About 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (PubChem CID 87091604) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
PubChem CID87091604
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESCON(Cc1ccccc1)C(=S)N1CCc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C26H25ClN2O4S/c1-32-29(16-18-7-3-2-4-8-18)26(34)28-14-13-19-9-5-6-10-21(19)25(28)22-15-20(27)11-12-23(22)33-17-24(30)31/h2-12,15,25H,13-14,16-17H2,1H3,(H,30,31)
InChIKeyDDNDTTVNQDGQDA-UHFFFAOYSA-N
XLogP5.10
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (CID 87091604) is 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is CON(Cc1ccccc1)C(=S)N1CCc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The InChIKey is DDNDTTVNQDGQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-32-29(16-18-7-3-2-4-8-18)26(34)28-14-13-19-9-5-6-10-21(19)25(28)22-15-20(27)11-12-23(22)33-17-24(30)31/h2-12,15,25H,13-14,16-17H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid has a molecular weight of 497.02 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 87091604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).