methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate

C17H13NO4S — CID 703868

IUPACmethyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1
InChIInChI=1S/C17H13NO4S/c1-21-17(20)14-12(11-6-3-2-4-7-11)10-23-16(14)18-15(19)13-8-5-9-22-13/h2-10H,1H3,(H,18,19)
InChIKeySTIDEPANONMLDZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate

methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 703868) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID703868
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Namemethyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1
InChIInChI=1S/C17H13NO4S/c1-21-17(20)14-12(11-6-3-2-4-7-11)10-23-16(14)18-15(19)13-8-5-9-22-13/h2-10H,1H3,(H,18,19)
InChIKeySTIDEPANONMLDZ-UHFFFAOYSA-N
XLogP4.05
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate (CID 703868) is methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1.
What is the InChIKey of methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is STIDEPANONMLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-21-17(20)14-12(11-6-3-2-4-7-11)10-23-16(14)18-15(19)13-8-5-9-22-13/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate?
methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 703868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).