4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid

C12H7NO5S2 — CID 71878360

IUPAC4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESO=C(C=Cc1csc([N+](=O)[O-])c1)c1csc(C(=O)O)c1
InChIInChI=1S/C12H7NO5S2/c14-9(8-4-10(12(15)16)19-6-8)2-1-7-3-11(13(17)18)20-5-7/h1-6H,(H,15,16)
InChIKeyVHBJMTPOJGOJOI-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.31
Rot. Bonds5

About 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid

4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid (PubChem CID 71878360) has the molecular formula C12H7NO5S2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
PubChem CID71878360
Molecular FormulaC12H7NO5S2
Molecular Weight309.32 g/mol
Exact Mass308.98
IUPAC Name4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid
SMILESO=C(C=Cc1csc([N+](=O)[O-])c1)c1csc(C(=O)O)c1
InChIInChI=1S/C12H7NO5S2/c14-9(8-4-10(12(15)16)19-6-8)2-1-7-3-11(13(17)18)20-5-7/h1-6H,(H,15,16)
InChIKeyVHBJMTPOJGOJOI-UHFFFAOYSA-N
XLogP3.31
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid (CID 71878360) is 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid is O=C(C=Cc1csc([N+](=O)[O-])c1)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
The InChIKey is VHBJMTPOJGOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO5S2/c14-9(8-4-10(12(15)16)19-6-8)2-1-7-3-11(13(17)18)20-5-7/h1-6H,(H,15,16).
What are the key properties of 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid?
4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-nitrothiophen-3-yl)prop-2-enoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71878360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).