ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate

C10H6ClN3O3S — CID 22614804

IUPACethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2ncc(Cl)nc2c1N=C=O
InChIInChI=1S/C10H6ClN3O3S/c1-2-17-10(16)8-6(13-4-15)7-9(18-8)12-3-5(11)14-7/h3H,2H2,1H3
InChIKeyDLTRVWGYYWUEOT-UHFFFAOYSA-N
MW283.70 g/mol
LogP2.49
Rot. Bonds3

About ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate

ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate (PubChem CID 22614804) has the molecular formula C10H6ClN3O3S and a molecular weight of 283.70 g/mol. Its IUPAC name is ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate
PubChem CID22614804
Molecular FormulaC10H6ClN3O3S
Molecular Weight283.70 g/mol
Exact Mass282.98
IUPAC Nameethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2ncc(Cl)nc2c1N=C=O
InChIInChI=1S/C10H6ClN3O3S/c1-2-17-10(16)8-6(13-4-15)7-9(18-8)12-3-5(11)14-7/h3H,2H2,1H3
InChIKeyDLTRVWGYYWUEOT-UHFFFAOYSA-N
XLogP2.49
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate (CID 22614804) is ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate is CCOC(=O)c1sc2ncc(Cl)nc2c1N=C=O.
What is the InChIKey of ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate?
The InChIKey is DLTRVWGYYWUEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3S/c1-2-17-10(16)8-6(13-4-15)7-9(18-8)12-3-5(11)14-7/h3H,2H2,1H3.
What are the key properties of ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate?
ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate has a molecular weight of 283.70 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-7-isocyanatothieno[2,3-b]pyrazine-6-carboxylate is sourced from PubChem (CID 22614804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).