(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid

C15H9NO2S — CID 140738360

IUPAC(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid
SMILES[C-]#[N+]/C(C(=O)O)=C1/c2ccccc2-c2cc(C)sc21
InChIInChI=1S/C15H9NO2S/c1-8-7-11-9-5-3-4-6-10(9)12(14(11)19-8)13(16-2)15(17)18/h3-7H,1H3,(H,17,18)/b13-12-
InChIKeyVTQPGJCZKDVSCW-SEYXRHQNSA-N
MW267.31 g/mol
LogP3.80
Rot. Bonds1

About (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid

(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid (PubChem CID 140738360) has the molecular formula C15H9NO2S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid
PubChem CID140738360
Molecular FormulaC15H9NO2S
Molecular Weight267.31 g/mol
Exact Mass267.04
IUPAC Name(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid
SMILES[C-]#[N+]/C(C(=O)O)=C1/c2ccccc2-c2cc(C)sc21
InChIInChI=1S/C15H9NO2S/c1-8-7-11-9-5-3-4-6-10(9)12(14(11)19-8)13(16-2)15(17)18/h3-7H,1H3,(H,17,18)/b13-12-
InChIKeyVTQPGJCZKDVSCW-SEYXRHQNSA-N
XLogP3.80
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid?
The IUPAC name of (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid (CID 140738360) is (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid is [C-]#[N+]/C(C(=O)O)=C1/c2ccccc2-c2cc(C)sc21.
What is the InChIKey of (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid?
The InChIKey is VTQPGJCZKDVSCW-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H9NO2S/c1-8-7-11-9-5-3-4-6-10(9)12(14(11)19-8)13(16-2)15(17)18/h3-7H,1H3,(H,17,18)/b13-12-.
What are the key properties of (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid?
(2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid has a molecular weight of 267.31 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-(2-methylindeno[2,1-b]thiophen-4-ylidene)acetic acid is sourced from PubChem (CID 140738360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).