ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H26N2O6S — CID 31965882

IUPACethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)sc(C)c1C
InChIInChI=1S/C21H26N2O6S/c1-6-29-20(25)17-11(2)12(3)30-19(17)22-21(26)23-9-13-15(27-4)7-8-16(28-5)18(13)14(24)10-23/h7-8,14,24H,6,9-10H2,1-5H3,(H,22,26)/t14-/m0/s1
InChIKeyNTGYRZHKYDHXDH-AWEZNQCLSA-N
MW434.51 g/mol
LogP3.64
Rot. Bonds5

About ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 31965882) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID31965882
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)sc(C)c1C
InChIInChI=1S/C21H26N2O6S/c1-6-29-20(25)17-11(2)12(3)30-19(17)22-21(26)23-9-13-15(27-4)7-8-16(28-5)18(13)14(24)10-23/h7-8,14,24H,6,9-10H2,1-5H3,(H,22,26)/t14-/m0/s1
InChIKeyNTGYRZHKYDHXDH-AWEZNQCLSA-N
XLogP3.64
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 42953575
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319
ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 167944751
(3aS,6aR)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087607
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
ethyl 2-[[3-(cyclopentylsulfamoyl)-4-methoxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42997935
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8562609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 31965882) is ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NTGYRZHKYDHXDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-6-29-20(25)17-11(2)12(3)30-19(17)22-21(26)23-9-13-15(27-4)7-8-16(28-5)18(13)14(24)10-23/h7-8,14,24H,6,9-10H2,1-5H3,(H,22,26)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 31965882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).