(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

C19H13NO2S2 — CID 25155054

IUPAC(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H13NO2S2/c1-11-9-14-15(22-19(21)17(14)18(23)20-11)10-13-7-8-16(24-13)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23)/b15-10-
InChIKeyJQUJCAMSFSJAHZ-GDNBJRDFSA-N
MW351.45 g/mol
LogP5.45
Rot. Bonds2

About (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25155054) has the molecular formula C19H13NO2S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25155054
Molecular FormulaC19H13NO2S2
Molecular Weight351.45 g/mol
Exact Mass351.04
IUPAC Name(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H13NO2S2/c1-11-9-14-15(22-19(21)17(14)18(23)20-11)10-13-7-8-16(24-13)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23)/b15-10-
InChIKeyJQUJCAMSFSJAHZ-GDNBJRDFSA-N
XLogP5.45
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_J(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25155054) is (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)s1.
What is the InChIKey of (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is JQUJCAMSFSJAHZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13NO2S2/c1-11-9-14-15(22-19(21)17(14)18(23)20-11)10-13-7-8-16(24-13)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23)/b15-10-.
What are the key properties of (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 351.45 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-methyl-1-[(5-phenylthiophen-2-yl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).