5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H10ClN3O3S — CID 139239790

IUPAC5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C16H10ClN3O3S/c17-13-9(7-8-3-1-2-4-10(8)18-13)5-6-11(21)12-14(22)19-16(24)20-15(12)23/h1-7,12H,(H2,19,20,22,23,24)/b6-5+
InChIKeyOQUGXSGXJBODHP-AATRIKPKSA-N
MW359.79 g/mol
LogP1.62
Rot. Bonds3

About 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 139239790) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID139239790
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C16H10ClN3O3S/c17-13-9(7-8-3-1-2-4-10(8)18-13)5-6-11(21)12-14(22)19-16(24)20-15(12)23/h1-7,12H,(H2,19,20,22,23,24)/b6-5+
InChIKeyOQUGXSGXJBODHP-AATRIKPKSA-N
XLogP1.62
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 139239790) is 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C(/C=C/c1cc2ccccc2nc1Cl)C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OQUGXSGXJBODHP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-13-9(7-8-3-1-2-4-10(8)18-13)5-6-11(21)12-14(22)19-16(24)20-15(12)23/h1-7,12H,(H2,19,20,22,23,24)/b6-5+.
What are the key properties of 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 359.79 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 139239790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).