2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide

C14H13N3O3S — CID 139979576

IUPAC2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2sc(CC(N)=O)cc21
InChIInChI=1S/C14H13N3O3S/c1-20-11-2-3-16-10(11)6-8-9-4-7(5-12(15)18)21-14(9)17-13(8)19/h2-4,6,16H,5H2,1H3,(H2,15,18)(H,17,19)/b8-6-
InChIKeyJXVUSNGDXGSVGN-VURMDHGXSA-N
MW303.34 g/mol
LogP1.61
Rot. Bonds4

About 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide

2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide (PubChem CID 139979576) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide
PubChem CID139979576
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide
SMILESCOc1cc[nH]c1/C=C1\C(=O)Nc2sc(CC(N)=O)cc21
InChIInChI=1S/C14H13N3O3S/c1-20-11-2-3-16-10(11)6-8-9-4-7(5-12(15)18)21-14(9)17-13(8)19/h2-4,6,16H,5H2,1H3,(H2,15,18)(H,17,19)/b8-6-
InChIKeyJXVUSNGDXGSVGN-VURMDHGXSA-N
XLogP1.61
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide (CID 139979576) is 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide is COc1cc[nH]c1/C=C1\C(=O)Nc2sc(CC(N)=O)cc21.
What is the InChIKey of 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide?
The InChIKey is JXVUSNGDXGSVGN-VURMDHGXSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-11-2-3-16-10(11)6-8-9-4-7(5-12(15)18)21-14(9)17-13(8)19/h2-4,6,16H,5H2,1H3,(H2,15,18)(H,17,19)/b8-6-.
What are the key properties of 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide?
2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide has a molecular weight of 303.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-oxo-6H-thieno[2,3-b]pyrrol-2-yl]acetamide is sourced from PubChem (CID 139979576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).