methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate

C20H20N2O4S — CID 53106902

IUPACmethyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)NCCc3ccccc3)cc2c1OC
InChIInChI=1S/C20H20N2O4S/c1-25-17-15-12-14(8-9-16(15)27-18(17)19(23)26-2)22-20(24)21-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyPDUGTPXYUVZVQY-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate

methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 53106902) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
PubChem CID53106902
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)NCCc3ccccc3)cc2c1OC
InChIInChI=1S/C20H20N2O4S/c1-25-17-15-12-14(8-9-16(15)27-18(17)19(23)26-2)22-20(24)21-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyPDUGTPXYUVZVQY-UHFFFAOYSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-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 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
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
3-chloro-5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 19225626
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 4999432
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
ethyl N-[4-(2-phenylethylcarbamoylamino)phenyl]carbamate
CID 47039610
1-(3-fluoro-4-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 69008943
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate (CID 53106902) is methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(NC(=O)NCCc3ccccc3)cc2c1OC.
What is the InChIKey of methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is PDUGTPXYUVZVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-17-15-12-14(8-9-16(15)27-18(17)19(23)26-2)22-20(24)21-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate?
methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).