methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate

C19H13ClFNO3S — CID 66681232

IUPACmethyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H13ClFNO3S/c1-25-19(24)14-10-12(20)4-7-15(14)22-18(23)17-9-8-16(26-17)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23)
InChIKeyLXMFBVACBMIZCG-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.25
Rot. Bonds4

About methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate

methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate (PubChem CID 66681232) has the molecular formula C19H13ClFNO3S and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate
PubChem CID66681232
Molecular FormulaC19H13ClFNO3S
Molecular Weight389.84 g/mol
Exact Mass389.03
IUPAC Namemethyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H13ClFNO3S/c1-25-19(24)14-10-12(20)4-7-15(14)22-18(23)17-9-8-16(26-17)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23)
InChIKeyLXMFBVACBMIZCG-UHFFFAOYSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate (CID 66681232) is methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate?
The InChIKey is LXMFBVACBMIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO3S/c1-25-19(24)14-10-12(20)4-7-15(14)22-18(23)17-9-8-16(26-17)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate?
methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate has a molecular weight of 389.84 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 66681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).