(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione

C19H10N2O2S2 — CID 166703958

IUPAC(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione
SMILESO=C1/C(=C\c2ccc(-n3ccc4cccnc43)s2)C(=O)c2sccc21
InChIInChI=1S/C19H10N2O2S2/c22-16-13-6-9-24-18(13)17(23)14(16)10-12-3-4-15(25-12)21-8-5-11-2-1-7-20-19(11)21/h1-10H/b14-10+
InChIKeyXWYFHYBVYGFPJA-GXDHUFHOSA-N
MW362.44 g/mol
LogP4.61
Rot. Bonds2

About (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione

(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione (PubChem CID 166703958) has the molecular formula C19H10N2O2S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione
PubChem CID166703958
Molecular FormulaC19H10N2O2S2
Molecular Weight362.44 g/mol
Exact Mass362.02
IUPAC Name(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione
SMILESO=C1/C(=C\c2ccc(-n3ccc4cccnc43)s2)C(=O)c2sccc21
InChIInChI=1S/C19H10N2O2S2/c22-16-13-6-9-24-18(13)17(23)14(16)10-12-3-4-15(25-12)21-8-5-11-2-1-7-20-19(11)21/h1-10H/b14-10+
InChIKeyXWYFHYBVYGFPJA-GXDHUFHOSA-N
XLogP4.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione?
The IUPAC name of (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione (CID 166703958) is (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione is O=C1/C(=C\c2ccc(-n3ccc4cccnc43)s2)C(=O)c2sccc21.
What is the InChIKey of (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione?
The InChIKey is XWYFHYBVYGFPJA-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H10N2O2S2/c22-16-13-6-9-24-18(13)17(23)14(16)10-12-3-4-15(25-12)21-8-5-11-2-1-7-20-19(11)21/h1-10H/b14-10+.
What are the key properties of (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione?
(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione has a molecular weight of 362.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 166703958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).