methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate

C19H15ClN2O3S — CID 155436652

IUPACmethyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H15ClN2O3S/c1-25-18(23)13-4-2-3-12(11-13)16-9-10-17(26-16)22-19(24)21-15-7-5-14(20)6-8-15/h2-11H,1H3,(H2,21,22,24)
InChIKeyLCZPVSNAFBBHJI-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.50
Rot. Bonds4

About methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate

methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate (PubChem CID 155436652) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
PubChem CID155436652
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Namemethyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H15ClN2O3S/c1-25-18(23)13-4-2-3-12(11-13)16-9-10-17(26-16)22-19(24)21-15-7-5-14(20)6-8-15/h2-11H,1H3,(H2,21,22,24)
InChIKeyLCZPVSNAFBBHJI-UHFFFAOYSA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate (CID 155436652) is methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate?
The InChIKey is LCZPVSNAFBBHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-25-18(23)13-4-2-3-12(11-13)16-9-10-17(26-16)22-19(24)21-15-7-5-14(20)6-8-15/h2-11H,1H3,(H2,21,22,24).
What are the key properties of methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate?
methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate has a molecular weight of 386.86 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate is sourced from PubChem (CID 155436652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).