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

C25H26N2O5S2 — CID 2391261

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1cccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C25H26N2O5S2/c1-17-7-5-10-21(18(17)2)26-23(28)16-32-24(29)15-22-20-9-4-3-8-19(20)12-13-27(22)34(30,31)25-11-6-14-33-25/h3-11,14,22H,12-13,15-16H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyLDANKEJEGIHGJO-QFIPXVFZSA-N
MW498.63 g/mol
LogP4.23
Rot. Bonds7

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

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2391261) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2391261
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1cccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C25H26N2O5S2/c1-17-7-5-10-21(18(17)2)26-23(28)16-32-24(29)15-22-20-9-4-3-8-19(20)12-13-27(22)34(30,31)25-11-6-14-33-25/h3-11,14,22H,12-13,15-16H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyLDANKEJEGIHGJO-QFIPXVFZSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23908029
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23768778
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034
[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-(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-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
CID 3681718
(2-fluorophenyl)methyl 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23733538
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23877679
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2391261) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1cccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2cccs2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is LDANKEJEGIHGJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-17-7-5-10-21(18(17)2)26-23(28)16-32-24(29)15-22-20-9-4-3-8-19(20)12-13-27(22)34(30,31)25-11-6-14-33-25/h3-11,14,22H,12-13,15-16H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 498.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2391261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).