(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone

C11H10N2OS — CID 23383077

IUPAC(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone
SMILES[C-]#[N+]/C(C(=O)c1ccsc1)=C1/CCCN1
InChIInChI=1S/C11H10N2OS/c1-12-10(9-3-2-5-13-9)11(14)8-4-6-15-7-8/h4,6-7,13H,2-3,5H2/b10-9-
InChIKeySIZMMBBTINMWEY-KTKRTIGZSA-N
MW218.28 g/mol
LogP2.45
Rot. Bonds2

About (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone

(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone (PubChem CID 23383077) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone
PubChem CID23383077
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone
SMILES[C-]#[N+]/C(C(=O)c1ccsc1)=C1/CCCN1
InChIInChI=1S/C11H10N2OS/c1-12-10(9-3-2-5-13-9)11(14)8-4-6-15-7-8/h4,6-7,13H,2-3,5H2/b10-9-
InChIKeySIZMMBBTINMWEY-KTKRTIGZSA-N
XLogP2.45
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone?
The IUPAC name of (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone (CID 23383077) is (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone.
What is the SMILES notation for (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone?
The canonical SMILES for (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone is [C-]#[N+]/C(C(=O)c1ccsc1)=C1/CCCN1.
What is the InChIKey of (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone?
The InChIKey is SIZMMBBTINMWEY-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-12-10(9-3-2-5-13-9)11(14)8-4-6-15-7-8/h4,6-7,13H,2-3,5H2/b10-9-.
What are the key properties of (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone?
(2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone has a molecular weight of 218.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-pyrrolidin-2-ylidene-1-thiophen-3-ylethanone is sourced from PubChem (CID 23383077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).