methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate

C20H22N2O3S — CID 10156018

IUPACmethyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(OC)cc2c1NC(CN)Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-24-15-8-9-17-16(11-15)18(19(26-17)20(23)25-2)22-14(12-21)10-13-6-4-3-5-7-13/h3-9,11,14,22H,10,12,21H2,1-2H3
InChIKeyKURMEGOXHXFVPY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds7

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

methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 10156018) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID10156018
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(OC)cc2c1NC(CN)Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c1-24-15-8-9-17-16(11-15)18(19(26-17)20(23)25-2)22-14(12-21)10-13-6-4-3-5-7-13/h3-9,11,14,22H,10,12,21H2,1-2H3
InChIKeyKURMEGOXHXFVPY-UHFFFAOYSA-N
XLogP3.68
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-methoxyphenyl)-3-phenylpropane-1,2-diamine
CID 65376487
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
N-(1-amino-4-methylpentan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119587432
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
N-(1-aminohexan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119667175
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
N-(1-aminopropan-2-yl)-5-methoxy-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 119583657
methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate (CID 10156018) is methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(OC)cc2c1NC(CN)Cc1ccccc1.
What is the InChIKey of methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is KURMEGOXHXFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-15-8-9-17-16(11-15)18(19(26-17)20(23)25-2)22-14(12-21)10-13-6-4-3-5-7-13/h3-9,11,14,22H,10,12,21H2,1-2H3.
What are the key properties of methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate?
methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-amino-3-phenylpropan-2-yl)amino]-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10156018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).