ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

C27H28N2O4S — CID 22549255

IUPACethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C27H28N2O4S/c1-4-33-27(32)20-12-7-8-13-21(20)28-25(30)23-18-10-5-6-11-19(18)26(31)29(16-17(2)3)24(23)22-14-9-15-34-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,28,30)
InChIKeyBJZNEDCLUFNSRY-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.50
Rot. Bonds7

About ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate

ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 22549255) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
PubChem CID22549255
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Nameethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C27H28N2O4S/c1-4-33-27(32)20-12-7-8-13-21(20)28-25(30)23-18-10-5-6-11-19(18)26(31)29(16-17(2)3)24(23)22-14-9-15-34-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,28,30)
InChIKeyBJZNEDCLUFNSRY-UHFFFAOYSA-N
XLogP5.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
2-(2-methylpropyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549295
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704652
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411
(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate (CID 22549255) is ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is BJZNEDCLUFNSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-4-33-27(32)20-12-7-8-13-21(20)28-25(30)23-18-10-5-6-11-19(18)26(31)29(16-17(2)3)24(23)22-14-9-15-34-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,28,30).
What are the key properties of ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate?
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 476.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22549255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).