(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide

C24H19N3O5S — CID 87484434

IUPAC(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
SMILESCOc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C24H19N3O5S/c1-31-21-14-16(25-24(30)27(33)22(28)11-9-17-6-4-12-32-17)8-10-18(21)19-13-15-5-2-3-7-20(15)26-23(19)29/h2-14,33H,1H3,(H,25,30)(H,26,29)/b11-9+
InChIKeyKMPFYHOEKAFVDU-PKNBQFBNSA-N
MW461.50 g/mol
LogP4.72
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide

(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide (PubChem CID 87484434) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
PubChem CID87484434
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide
SMILESCOc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C24H19N3O5S/c1-31-21-14-16(25-24(30)27(33)22(28)11-9-17-6-4-12-32-17)8-10-18(21)19-13-15-5-2-3-7-20(15)26-23(19)29/h2-14,33H,1H3,(H,25,30)(H,26,29)/b11-9+
InChIKeyKMPFYHOEKAFVDU-PKNBQFBNSA-N
XLogP4.72
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide (CID 87484434) is (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide is COc1cc(NC(=O)N(S)C(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2[nH]c1=O.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
The InChIKey is KMPFYHOEKAFVDU-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-21-14-16(25-24(30)27(33)22(28)11-9-17-6-4-12-32-17)8-10-18(21)19-13-15-5-2-3-7-20(15)26-23(19)29/h2-14,33H,1H3,(H,25,30)(H,26,29)/b11-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide?
(E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide has a molecular weight of 461.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[3-methoxy-4-(2-oxo-1H-quinolin-3-yl)phenyl]carbamoyl]-N-sulfanylprop-2-enamide is sourced from PubChem (CID 87484434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).