2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate

C13H11ClN2O4S — CID 71907518

IUPAC2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate
SMILESNC(=O)c1csc(C(=O)OCCOc2ccnc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-6-9(1-2-16-11)19-3-4-20-13(18)10-5-8(7-21-10)12(15)17/h1-2,5-7H,3-4H2,(H2,15,17)
InChIKeyZJNHSKQPVBFJCS-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.13
Rot. Bonds6

About 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate

2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate (PubChem CID 71907518) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate
PubChem CID71907518
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate
SMILESNC(=O)c1csc(C(=O)OCCOc2ccnc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-6-9(1-2-16-11)19-3-4-20-13(18)10-5-8(7-21-10)12(15)17/h1-2,5-7H,3-4H2,(H2,15,17)
InChIKeyZJNHSKQPVBFJCS-UHFFFAOYSA-N
XLogP2.13
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-pyridinyl)oxy]ethanamine
CID 84654514
propyl 2-chloropyridine-4-carboxylate
CID 24723709
2-chloro-4-(2-propoxyethoxy)pyridine
CID 63778475
1-[(2-chloro-4-pyridinyl)oxy]propan-2-yl carbamate
CID 175531201
2-[(2-chloro-4-pyridinyl)oxy]-N-oxoacetamide
CID 144505227
2-chloro-4-(3-methylbutoxy)pyridine
CID 63777400
2-chloro-4-[3-(2-methoxyethoxy)propoxy]pyridine
CID 103402231
2-chloro-4-(4-methylpentoxy)pyridine
CID 63776506
(2-chloro-4-pyridinyl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 138538855
butanamide;2-chloropyridine-4-carboxamide
CID 174570819
methyl 4-(2-aminoethoxy)pyridine-2-carboxylate
CID 66286147
1-[6-[(2-chloro-4-pyridinyl)oxymethyl]-3-pyridinyl]ethanone
CID 123451194

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate (CID 71907518) is 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate is NC(=O)c1csc(C(=O)OCCOc2ccnc(Cl)c2)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate?
The InChIKey is ZJNHSKQPVBFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-6-9(1-2-16-11)19-3-4-20-13(18)10-5-8(7-21-10)12(15)17/h1-2,5-7H,3-4H2,(H2,15,17).
What are the key properties of 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate?
2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate has a molecular weight of 326.76 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)oxy]ethyl 4-carbamoylthiophene-2-carboxylate is sourced from PubChem (CID 71907518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).