(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate

C20H12ClNO5S — CID 16759506

IUPAC(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate
SMILESCC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIInChI=1S/C20H12ClNO5S/c1-20(27-19(25)11-2-3-17(21)22-8-11)16(23)7-13-6-15(12-4-5-28-10-12)26-9-14(13)18(20)24/h2-10H,1H3
InChIKeyLFFVHAMKVBXMGG-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.75
Rot. Bonds3

About (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate

(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate (PubChem CID 16759506) has the molecular formula C20H12ClNO5S and a molecular weight of 413.84 g/mol. Its IUPAC name is (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate
PubChem CID16759506
Molecular FormulaC20H12ClNO5S
Molecular Weight413.84 g/mol
Exact Mass413.01
IUPAC Name(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate
SMILESCC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIInChI=1S/C20H12ClNO5S/c1-20(27-19(25)11-2-3-17(21)22-8-11)16(23)7-13-6-15(12-4-5-28-10-12)26-9-14(13)18(20)24/h2-10H,1H3
InChIKeyLFFVHAMKVBXMGG-UHFFFAOYSA-N
XLogP3.75
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate?
The IUPAC name of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate (CID 16759506) is (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate?
The canonical SMILES for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate is CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O.
What is the InChIKey of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate?
The InChIKey is LFFVHAMKVBXMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO5S/c1-20(27-19(25)11-2-3-17(21)22-8-11)16(23)7-13-6-15(12-4-5-28-10-12)26-9-14(13)18(20)24/h2-10H,1H3.
What are the key properties of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate?
(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate has a molecular weight of 413.84 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 16759506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).