6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one

C14H10ClN3O2S2 — CID 3034719

IUPAC6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one
SMILESO=C1C2=C(SCCS2)C(O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2
InChIKeyHLFLVOTUGOGGMC-UHFFFAOYSA-N
MW351.84 g/mol
LogP2.64
Rot. Bonds1

About 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one

6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one (PubChem CID 3034719) has the molecular formula C14H10ClN3O2S2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one.

Molecular Properties

Compound Name6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one
PubChem CID3034719
Molecular FormulaC14H10ClN3O2S2
Molecular Weight351.84 g/mol
Exact Mass350.99
IUPAC Name6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one
SMILESO=C1C2=C(SCCS2)C(O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2
InChIKeyHLFLVOTUGOGGMC-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one?
The IUPAC name of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one (CID 3034719) is 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one.
What is the SMILES notation for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one?
The canonical SMILES for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one is O=C1C2=C(SCCS2)C(O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one?
The InChIKey is HLFLVOTUGOGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2.
What are the key properties of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one?
6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one has a molecular weight of 351.84 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-hydroxy-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-5-one is sourced from PubChem (CID 3034719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).