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

C30H28N2O5S2 — CID 23908029

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H28N2O5S2/c33-28(31-26-14-7-5-12-24(26)19-22-9-2-1-3-10-22)21-37-29(34)20-27-25-13-6-4-11-23(25)16-17-32(27)39(35,36)30-15-8-18-38-30/h1-15,18,27H,16-17,19-21H2,(H,31,33)
InChIKeyPBVLXPVBINCLLR-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.20
Rot. Bonds9

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

[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 23908029) has the molecular formula C30H28N2O5S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID23908029
Molecular FormulaC30H28N2O5S2
Molecular Weight560.70 g/mol
Exact Mass560.14
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H28N2O5S2/c33-28(31-26-14-7-5-12-24(26)19-22-9-2-1-3-10-22)21-37-29(34)20-27-25-13-6-4-11-23(25)16-17-32(27)39(35,36)30-15-8-18-38-30/h1-15,18,27H,16-17,19-21H2,(H,31,33)
InChIKeyPBVLXPVBINCLLR-UHFFFAOYSA-N
XLogP5.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391261
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23768778
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034
(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23733538
2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
CID 3681718
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23993402
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420
[2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2377678
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 3508655
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23877679

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 23908029) is [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is PBVLXPVBINCLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S2/c33-28(31-26-14-7-5-12-24(26)19-22-9-2-1-3-10-22)21-37-29(34)20-27-25-13-6-4-11-23(25)16-17-32(27)39(35,36)30-15-8-18-38-30/h1-15,18,27H,16-17,19-21H2,(H,31,33).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 560.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 23908029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).