[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H26N2O7S2 — CID 41135002

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)sc(C)c1C
InChIInChI=1S/C22H26N2O7S2/c1-5-30-22(27)19-13(2)14(3)32-20(19)23-18(25)12-31-21(26)17-10-15-8-6-7-9-16(15)11-24(17)33(4,28)29/h6-9,17H,5,10-12H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyGGSFDNHQYUGQTR-KRWDZBQOSA-N
MW494.59 g/mol
LogP2.41
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 41135002) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID41135002
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)sc(C)c1C
InChIInChI=1S/C22H26N2O7S2/c1-5-30-22(27)19-13(2)14(3)32-20(19)23-18(25)12-31-21(26)17-10-15-8-6-7-9-16(15)11-24(17)33(4,28)29/h6-9,17H,5,10-12H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyGGSFDNHQYUGQTR-KRWDZBQOSA-N
XLogP2.41
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944434
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4851119
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4830325
ethyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 42931117
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3428519
ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2654361
ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3883472
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 41135002) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GGSFDNHQYUGQTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-5-30-22(27)19-13(2)14(3)32-20(19)23-18(25)12-31-21(26)17-10-15-8-6-7-9-16(15)11-24(17)33(4,28)29/h6-9,17H,5,10-12H2,1-4H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 41135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).