N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C27H29ClN2O4S — CID 4231129

About N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4231129) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 4231129
• Molecular Formula: C27H29ClN2O4S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C27H29ClN2O4S/c1-17-22(28)6-5-7-23(17)29-27(35)30-13-12-18-14-25(32-3)26(33-4)15-21(18)24(30)16-34-20-10-8-19(31-2)9-11-20/h5-11,14-15,24H,12-13,16H2,1-4H3,(H,29,35)
• InChIKey: RIRMARHXWTUCQB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4231129) is N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(Cl)c2C)cc1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is RIRMARHXWTUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-17-22(28)6-5-7-23(17)29-27(35)30-13-12-18-14-25(32-3)26(33-4)15-21(18)24(30)16-34-20-10-8-19(31-2)9-11-20/h5-11,14-15,24H,12-13,16H2,1-4H3,(H,29,35).

What are the key properties of N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 513.06 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4231129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).