methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate

C21H30N2O5S — CID 70119648

IUPACmethyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(OC)cc2c1N(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C21H30N2O5S/c1-13(2)11-23(12-22-20(25)28-21(3,4)5)17-15-10-14(26-6)8-9-16(15)29-18(17)19(24)27-7/h8-10,13H,11-12H2,1-7H3,(H,22,25)
InChIKeyCWLMRNZJCDICPK-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.64
Rot. Bonds7

About methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate

methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 70119648) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID70119648
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(OC)cc2c1N(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C21H30N2O5S/c1-13(2)11-23(12-22-20(25)28-21(3,4)5)17-15-10-14(26-6)8-9-16(15)29-18(17)19(24)27-7/h8-10,13H,11-12H2,1-7H3,(H,22,25)
InChIKeyCWLMRNZJCDICPK-UHFFFAOYSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate 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

methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
CID 90457180
tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119607591
N-(1-aminopropan-2-yl)-5-methoxy-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 119583657
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477
methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate
CID 10156018

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate (CID 70119648) is methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(OC)cc2c1N(CNC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CWLMRNZJCDICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13(2)11-23(12-22-20(25)28-21(3,4)5)17-15-10-14(26-6)8-9-16(15)29-18(17)19(24)27-7/h8-10,13H,11-12H2,1-7H3,(H,22,25).
What are the key properties of methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate?
methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 70119648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).