methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate

C13H10F2N2O3S — CID 4803237

IUPACmethyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,19)
InChIKeyDDSKMBCGIGWPHA-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.46
Rot. Bonds3

About methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate

methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 4803237) has the molecular formula C13H10F2N2O3S and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID4803237
Molecular FormulaC13H10F2N2O3S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Namemethyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H10F2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,19)
InChIKeyDDSKMBCGIGWPHA-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate (CID 4803237) is methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is DDSKMBCGIGWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-9-3-2-7(14)6-8(9)15/h2-6H,1H3,(H2,16,17,19).
What are the key properties of methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate?
methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 4803237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).