methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate

C22H24N2O4S — CID 53106911

IUPACmethyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)Nc3ccc(C)cc3)cc2c1OCC(C)C
InChIInChI=1S/C22H24N2O4S/c1-13(2)12-28-19-17-11-16(9-10-18(17)29-20(19)21(25)27-4)24-22(26)23-15-7-5-14(3)6-8-15/h5-11,13H,12H2,1-4H3,(H2,23,24,26)
InChIKeyBWDHJAOCJUUJDQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.68
Rot. Bonds6

About methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate

methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate (PubChem CID 53106911) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
PubChem CID53106911
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)Nc3ccc(C)cc3)cc2c1OCC(C)C
InChIInChI=1S/C22H24N2O4S/c1-13(2)12-28-19-17-11-16(9-10-18(17)29-20(19)21(25)27-4)24-22(26)23-15-7-5-14(3)6-8-15/h5-11,13H,12H2,1-4H3,(H2,23,24,26)
InChIKeyBWDHJAOCJUUJDQ-UHFFFAOYSA-N
XLogP5.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
CID 53106857
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 46380770
methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106902
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
CID 12608406

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate (CID 53106911) is methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(NC(=O)Nc3ccc(C)cc3)cc2c1OCC(C)C.
What is the InChIKey of methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is BWDHJAOCJUUJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13(2)12-28-19-17-11-16(9-10-18(17)29-20(19)21(25)27-4)24-22(26)23-15-7-5-14(3)6-8-15/h5-11,13H,12H2,1-4H3,(H2,23,24,26).
What are the key properties of methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).