methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate

C20H20N2O4S — CID 53106873

IUPACmethyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)Nc2ccc3sc(C(=O)OC)c(OC)c3c2)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-12-5-7-13(8-6-12)21-20(24)22-14-9-10-16-15(11-14)17(25-2)18(27-16)19(23)26-3/h5-11H,4H2,1-3H3,(H2,21,22,24)
InChIKeyFZXPGEQSSJLTGH-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.90
Rot. Bonds5

About methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate

methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 53106873) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
PubChem CID53106873
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(NC(=O)Nc2ccc3sc(C(=O)OC)c(OC)c3c2)cc1
InChIInChI=1S/C20H20N2O4S/c1-4-12-5-7-13(8-6-12)21-20(24)22-14-9-10-16-15(11-14)17(25-2)18(27-16)19(23)26-3/h5-11H,4H2,1-3H3,(H2,21,22,24)
InChIKeyFZXPGEQSSJLTGH-UHFFFAOYSA-N
XLogP4.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106902
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 53106911
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828
methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
1-(4-ethylphenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 91968447
5-chloro-N-[(1R)-1-(4-ethylphenyl)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 95058282
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
1-(4-ethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869770

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate (CID 53106873) is methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate is CCc1ccc(NC(=O)Nc2ccc3sc(C(=O)OC)c(OC)c3c2)cc1.
What is the InChIKey of methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is FZXPGEQSSJLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-12-5-7-13(8-6-12)21-20(24)22-14-9-10-16-15(11-14)17(25-2)18(27-16)19(23)26-3/h5-11H,4H2,1-3H3,(H2,21,22,24).
What are the key properties of methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).