tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate

C15H15ClN2O3S — CID 87270543

IUPACtert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)Nc2cccs2)c(Cl)n1
InChIInChI=1S/C15H15ClN2O3S/c1-15(2,3)21-14(20)10-7-6-9(12(16)17-10)13(19)18-11-5-4-8-22-11/h4-8H,1-3H3,(H,18,19)
InChIKeyZTJBQNJDRJGVIG-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate

tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate (PubChem CID 87270543) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate
PubChem CID87270543
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Nametert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)Nc2cccs2)c(Cl)n1
InChIInChI=1S/C15H15ClN2O3S/c1-15(2,3)21-14(20)10-7-6-9(12(16)17-10)13(19)18-11-5-4-8-22-11/h4-8H,1-3H3,(H,18,19)
InChIKeyZTJBQNJDRJGVIG-UHFFFAOYSA-N
XLogP4.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703
4-amino-2,2-dimethyl-N-thiophen-2-ylbutanamide
CID 115156865
tert-butyl 4-(thiophen-2-ylcarbamoyl)piperazine-1-carboxylate
CID 108889284
tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303364
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 101154818
3-(2-cyanopropan-2-yl)-2,4-difluoro-N-thiophen-2-ylbenzamide
CID 89483576
1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea
CID 21431297
tert-butyl N-(2-aminoethyl)-N-(thiophen-2-ylcarbamoyl)carbamate
CID 108889283
trifluoromethyl N-thiophen-2-ylcarbamate
CID 13164378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate (CID 87270543) is tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate is CC(C)(C)OC(=O)c1ccc(C(=O)Nc2cccs2)c(Cl)n1.
What is the InChIKey of tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is ZTJBQNJDRJGVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-15(2,3)21-14(20)10-7-6-9(12(16)17-10)13(19)18-11-5-4-8-22-11/h4-8H,1-3H3,(H,18,19).
What are the key properties of tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate?
tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 87270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).