(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide

C25H21N3O5S — CID 87482546

IUPAC(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
SMILESCOc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C25H21N3O5S/c1-27-21-8-4-3-6-16(21)14-20(24(27)30)19-11-9-17(15-22(19)32-2)26-25(31)28(34)23(29)12-10-18-7-5-13-33-18/h3-15,34H,1-2H3,(H,26,31)/b12-10+
InChIKeyQEUUFWMVKXRLQI-ZRDIBKRKSA-N
MW475.53 g/mol
LogP4.73
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide

(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide (PubChem CID 87482546) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
PubChem CID87482546
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
SMILESCOc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C25H21N3O5S/c1-27-21-8-4-3-6-16(21)14-20(24(27)30)19-11-9-17(15-22(19)32-2)26-25(31)28(34)23(29)12-10-18-7-5-13-33-18/h3-15,34H,1-2H3,(H,26,31)/b12-10+
InChIKeyQEUUFWMVKXRLQI-ZRDIBKRKSA-N
XLogP4.73
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide (CID 87482546) is (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide is COc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2n(C)c1=O.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The InChIKey is QEUUFWMVKXRLQI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-27-21-8-4-3-6-16(21)14-20(24(27)30)19-11-9-17(15-22(19)32-2)26-25(31)28(34)23(29)12-10-18-7-5-13-33-18/h3-15,34H,1-2H3,(H,26,31)/b12-10+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide has a molecular weight of 475.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide is sourced from PubChem (CID 87482546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).