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

C18H15FN2O4S — CID 53106895

IUPACmethyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)Nc3ccc(F)cc3)cc2c1OC
InChIInChI=1S/C18H15FN2O4S/c1-24-15-13-9-12(7-8-14(13)26-16(15)17(22)25-2)21-18(23)20-11-5-3-10(19)4-6-11/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyHDPUJJULFZHSIH-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.48
Rot. Bonds4

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

methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 53106895) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
PubChem CID53106895
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Namemethyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)Nc3ccc(F)cc3)cc2c1OC
InChIInChI=1S/C18H15FN2O4S/c1-24-15-13-9-12(7-8-14(13)26-16(15)17(22)25-2)21-18(23)20-11-5-3-10(19)4-6-11/h3-9H,1-2H3,(H2,20,21,23)
InChIKeyHDPUJJULFZHSIH-UHFFFAOYSA-N
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
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 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
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-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 46380869
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
CID 131331156
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate (CID 53106895) is methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(NC(=O)Nc3ccc(F)cc3)cc2c1OC.
What is the InChIKey of methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is HDPUJJULFZHSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-24-15-13-9-12(7-8-14(13)26-16(15)17(22)25-2)21-18(23)20-11-5-3-10(19)4-6-11/h3-9H,1-2H3,(H2,20,21,23).
What are the key properties of methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate?
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).