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

C17H11NO2S2 — CID 25155591

IUPAC(1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2s1
InChIInChI=1S/C17H11NO2S2/c1-9-6-12-13(20-17(19)15(12)16(21)18-9)8-11-7-10-4-2-3-5-14(10)22-11/h2-8H,1H3,(H,18,21)/b13-8-
InChIKeyJAGQZEUVWZDNPV-JYRVWZFOSA-N
MW325.41 g/mol
LogP4.94
Rot. Bonds1

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

(1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25155591) has the molecular formula C17H11NO2S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25155591
Molecular FormulaC17H11NO2S2
Molecular Weight325.41 g/mol
Exact Mass325.02
IUPAC Name(1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2s1
InChIInChI=1S/C17H11NO2S2/c1-9-6-12-13(20-17(19)15(12)16(21)18-9)8-11-7-10-4-2-3-5-14(10)22-11/h2-8H,1H3,(H,18,21)/b13-8-
InChIKeyJAGQZEUVWZDNPV-JYRVWZFOSA-N
XLogP4.94
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.94
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)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25155591) is (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2s1.
What is the InChIKey of (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is JAGQZEUVWZDNPV-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H11NO2S2/c1-9-6-12-13(20-17(19)15(12)16(21)18-9)8-11-7-10-4-2-3-5-14(10)22-11/h2-8H,1H3,(H,18,21)/b13-8-.
What are the key properties of (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 325.41 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-benzothiophen-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25155591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).