methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate

C19H16F2N2O4S — CID 53106828

IUPACmethyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc(F)cc3F)cc12
InChIInChI=1S/C19H16F2N2O4S/c1-3-27-16-12-9-11(5-7-15(12)28-17(16)18(24)26-2)22-19(25)23-14-6-4-10(20)8-13(14)21/h4-9H,3H2,1-2H3,(H2,22,23,25)
InChIKeyUPZWOGQFLBHVFV-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.01
Rot. Bonds5

About methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate

methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate (PubChem CID 53106828) has the molecular formula C19H16F2N2O4S and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
PubChem CID53106828
Molecular FormulaC19H16F2N2O4S
Molecular Weight406.41 g/mol
Exact Mass406.08
IUPAC Namemethyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc(F)cc3F)cc12
InChIInChI=1S/C19H16F2N2O4S/c1-3-27-16-12-9-11(5-7-15(12)28-17(16)18(24)26-2)22-19(25)23-14-6-4-10(20)8-13(14)21/h4-9H,3H2,1-2H3,(H2,22,23,25)
InChIKeyUPZWOGQFLBHVFV-UHFFFAOYSA-N
XLogP5.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
1-(2,4-difluorophenyl)-3-(2-ethoxypyrimidin-5-yl)urea
CID 122301865
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
2-[(2,4-difluorophenyl)carbamoylamino]-6-ethoxy-1-benzothiophene-3-carboxamide
CID 69447147
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 46859657
1-(2,5-diethoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 46859658
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate (CID 53106828) is methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate is CCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc(F)cc3F)cc12.
What is the InChIKey of methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is UPZWOGQFLBHVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4S/c1-3-27-16-12-9-11(5-7-15(12)28-17(16)18(24)26-2)22-19(25)23-14-6-4-10(20)8-13(14)21/h4-9H,3H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate?
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).