[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C29H31NO5S2 — CID 23877679

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H31NO5S2/c31-27(24-14-12-22(13-15-24)21-7-2-1-3-8-21)20-35-28(32)19-26-25-10-5-4-9-23(25)16-17-30(26)37(33,34)29-11-6-18-36-29/h4-6,9-15,18,21,26H,1-3,7-8,16-17,19-20H2
InChIKeyXARSCGYFAWUFGP-UHFFFAOYSA-N
MW537.70 g/mol
LogP5.90
Rot. Bonds8

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23877679) has the molecular formula C29H31NO5S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID23877679
Molecular FormulaC29H31NO5S2
Molecular Weight537.70 g/mol
Exact Mass537.16
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H31NO5S2/c31-27(24-14-12-22(13-15-24)21-7-2-1-3-8-21)20-35-28(32)19-26-25-10-5-4-9-23(25)16-17-30(26)37(33,34)29-11-6-18-36-29/h4-6,9-15,18,21,26H,1-3,7-8,16-17,19-20H2
InChIKeyXARSCGYFAWUFGP-UHFFFAOYSA-N
XLogP5.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23877679) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is XARSCGYFAWUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S2/c31-27(24-14-12-22(13-15-24)21-7-2-1-3-8-21)20-35-28(32)19-26-25-10-5-4-9-23(25)16-17-30(26)37(33,34)29-11-6-18-36-29/h4-6,9-15,18,21,26H,1-3,7-8,16-17,19-20H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 537.70 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23877679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).