1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone

C29H29N3O4S2 — CID 46088362

IUPAC1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C29H29N3O4S2/c1-36-26-11-10-24(38(34,35)32-13-12-21-6-2-3-8-23(21)20-32)19-25(26)30-14-16-31(17-15-30)29(33)28-18-22-7-4-5-9-27(22)37-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyUAZSGGORFASGPI-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.62
Rot. Bonds5

About 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone (PubChem CID 46088362) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
PubChem CID46088362
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC Name1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C29H29N3O4S2/c1-36-26-11-10-24(38(34,35)32-13-12-21-6-2-3-8-23(21)20-32)19-25(26)30-14-16-31(17-15-30)29(33)28-18-22-7-4-5-9-27(22)37-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyUAZSGGORFASGPI-UHFFFAOYSA-N
XLogP4.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 46088367
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
3-(2-chlorophenyl)-1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]prop-2-en-1-one
CID 75159820
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
CID 92771174

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone (CID 46088362) is 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
The InChIKey is UAZSGGORFASGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-36-26-11-10-24(38(34,35)32-13-12-21-6-2-3-8-23(21)20-32)19-25(26)30-14-16-31(17-15-30)29(33)28-18-22-7-4-5-9-27(22)37-28/h2-11,18-19H,12-17,20H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46088362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).