3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile

C22H14N2S2 — CID 76573377

IUPAC3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile
SMILES[C-]#[N+]C(=C(C#N)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12
InChIInChI=1S/C22H14N2S2/c1-13-20(15-8-4-6-10-18(15)25-13)17(12-23)22(24-3)21-14(2)26-19-11-7-5-9-16(19)21/h4-11H,1-2H3
InChIKeyNFVUSTOTJDSLII-UHFFFAOYSA-N
MW370.50 g/mol
LogP7.04
Rot. Bonds2

About 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile

3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile (PubChem CID 76573377) has the molecular formula C22H14N2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile
PubChem CID76573377
Molecular FormulaC22H14N2S2
Molecular Weight370.50 g/mol
Exact Mass370.06
IUPAC Name3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile
SMILES[C-]#[N+]C(=C(C#N)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12
InChIInChI=1S/C22H14N2S2/c1-13-20(15-8-4-6-10-18(15)25-13)17(12-23)22(24-3)21-14(2)26-19-11-7-5-9-16(19)21/h4-11H,1-2H3
InChIKeyNFVUSTOTJDSLII-UHFFFAOYSA-N
XLogP7.04
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(2,4,5-trimethylthiophen-3-yl)cyclopent-4-ene-1,3-dione;3,4-bis(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione;3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;(Z)-3-isocyano-2,3-bis(2,4,5-trimethylthiophen-3-yl)prop-2-enenitrile
CID 159567518
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
CID 88534349
dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
CID 68816098
2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142772580
bis(dibenzothiophene);ethane
CID 143921746
4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
CID 10354887
dibenzothiophene;formaldehyde
CID 20556925
dibenzothiophene;methane
CID 162233710
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-1-benzothiophene-3-carboxamide
CID 19778129

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile (CID 76573377) is 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile is [C-]#[N+]C(=C(C#N)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12.
What is the InChIKey of 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile?
The InChIKey is NFVUSTOTJDSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2S2/c1-13-20(15-8-4-6-10-18(15)25-13)17(12-23)22(24-3)21-14(2)26-19-11-7-5-9-16(19)21/h4-11H,1-2H3.
What are the key properties of 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile?
3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile has a molecular weight of 370.50 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2,3-bis(2-methyl-1-benzothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 76573377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).