methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate

C23H28N2O4S — CID 174466257

IUPACmethyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate
SMILESCOC(=O)N(c1c(-c2cccs2)c2cc(O)ccc2c(=O)n1CC(C)C)C(C)(C)C
InChIInChI=1S/C23H28N2O4S/c1-14(2)13-24-20(25(22(28)29-6)23(3,4)5)19(18-8-7-11-30-18)17-12-15(26)9-10-16(17)21(24)27/h7-12,14,26H,13H2,1-6H3
InChIKeyBOQCZERRNKNZMY-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.46
Rot. Bonds4

About methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate

methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate (PubChem CID 174466257) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate
PubChem CID174466257
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate
SMILESCOC(=O)N(c1c(-c2cccs2)c2cc(O)ccc2c(=O)n1CC(C)C)C(C)(C)C
InChIInChI=1S/C23H28N2O4S/c1-14(2)13-24-20(25(22(28)29-6)23(3,4)5)19(18-8-7-11-30-18)17-12-15(26)9-10-16(17)21(24)27/h7-12,14,26H,13H2,1-6H3
InChIKeyBOQCZERRNKNZMY-UHFFFAOYSA-N
XLogP5.46
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
CID 22175548
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
4-amino-2-(2-methylpropyl)-6-thiophen-2-ylpyridazin-3-one
CID 82467637
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazoline-7-carboxylate
CID 7957636
1-(2-methylpropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 82516710
[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-methylcarbamic acid
CID 69365932
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate
CID 58012057
tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
CID 25465268
1-[(4-chloro-2-fluorophenyl)methoxymethyl]-3-hydroxy-5-propan-2-yl-6-thiophen-2-ylpyrimidine-2,4-dione
CID 56960216

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate (CID 174466257) is methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate is COC(=O)N(c1c(-c2cccs2)c2cc(O)ccc2c(=O)n1CC(C)C)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate?
The InChIKey is BOQCZERRNKNZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14(2)13-24-20(25(22(28)29-6)23(3,4)5)19(18-8-7-11-30-18)17-12-15(26)9-10-16(17)21(24)27/h7-12,14,26H,13H2,1-6H3.
What are the key properties of methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate?
methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate has a molecular weight of 428.55 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate is sourced from PubChem (CID 174466257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).