2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C32H30ClN3O4S2 — CID 68656433

IUPAC2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n1)CC2
InChIInChI=1S/C32H30ClN3O4S2/c1-39-29-16-21-13-14-35(19-23(21)17-30(29)40-2)20-24-18-28(36(34-24)27-10-5-4-9-26(27)33)32-12-11-31(41-32)22-7-6-8-25(15-22)42(3,37)38/h4-12,15-18H,13-14,19-20H2,1-3H3
InChIKeyVZKKDOPLTIYJGC-UHFFFAOYSA-N
MW620.20 g/mol
LogP6.90
Rot. Bonds8

About 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 68656433) has the molecular formula C32H30ClN3O4S2 and a molecular weight of 620.20 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID68656433
Molecular FormulaC32H30ClN3O4S2
Molecular Weight620.20 g/mol
Exact Mass619.14
IUPAC Name2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n1)CC2
InChIInChI=1S/C32H30ClN3O4S2/c1-39-29-16-21-13-14-35(19-23(21)17-30(29)40-2)20-24-18-28(36(34-24)27-10-5-4-9-26(27)33)32-12-11-31(41-32)22-7-6-8-25(15-22)42(3,37)38/h4-12,15-18H,13-14,19-20H2,1-3H3
InChIKeyVZKKDOPLTIYJGC-UHFFFAOYSA-N
XLogP6.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.20
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 68656433) is 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n1)CC2.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is VZKKDOPLTIYJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S2/c1-39-29-16-21-13-14-35(19-23(21)17-30(29)40-2)20-24-18-28(36(34-24)27-10-5-4-9-26(27)33)32-12-11-31(41-32)22-7-6-8-25(15-22)42(3,37)38/h4-12,15-18H,13-14,19-20H2,1-3H3.
What are the key properties of 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 620.20 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68656433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).