6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C25H26N2O3S — CID 130446450

IUPAC6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-30-20-9-7-17(8-10-20)11-13-26-25(31)27-14-12-19-15-22(28)23(29)16-21(19)24(27)18-5-3-2-4-6-18/h2-10,15-16,24,28-29H,11-14H2,1H3,(H,26,31)
InChIKeyDMXIRCMEYVDOFH-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.17
Rot. Bonds5

About 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 130446450) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID130446450
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-30-20-9-7-17(8-10-20)11-13-26-25(31)27-14-12-19-15-22(28)23(29)16-21(19)24(27)18-5-3-2-4-6-18/h2-10,15-16,24,28-29H,11-14H2,1H3,(H,26,31)
InChIKeyDMXIRCMEYVDOFH-UHFFFAOYSA-N
XLogP4.17
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 130446450) is 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(CCNC(=S)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1.
What is the InChIKey of 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is DMXIRCMEYVDOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-30-20-9-7-17(8-10-20)11-13-26-25(31)27-14-12-19-15-22(28)23(29)16-21(19)24(27)18-5-3-2-4-6-18/h2-10,15-16,24,28-29H,11-14H2,1H3,(H,26,31).
What are the key properties of 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 434.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 130446450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).