(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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Related Compounds

2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
CID 161218127
CID 161218127
4,11-dimethyl-7,14-dithiophen-2-yl-5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(14),2(6),3,7,9(13),10-hexaene
CID 126765639
(2Z)-2-ethylidene-3-(1-isocyano-2-oxopropylidene)inden-1-one
CID 164989201
[4-(2,5-dimethylthiophen-3-yl)phenyl]-phenylmethanone
CID 102480096
biphenylene;2-methylprop-2-enoic acid
CID 174864090
biphenylene;propan-2-one
CID 174440223
4-[5-methyl-2-[4-(N-phenylanilino)phenyl]thiophen-3-yl]-N,N-diphenylaniline
CID 130387303
4-methyl-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 78973991
5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene
CID 58106514
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559

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).