tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

C24H21ClF3N3O2S — CID 139410581

IUPACtert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCSc1cc2cc(Cl)ccc2nc1-c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H21ClF3N3O2S/c1-5-34-20-9-13-8-15(25)6-7-16(13)30-21(20)19-11-17-18(10-14(12-29-17)24(26,27)28)31(19)22(32)33-23(2,3)4/h6-12H,5H2,1-4H3
InChIKeyUEOABSHWBNXLTN-UHFFFAOYSA-N
MW507.97 g/mol
LogP7.82
Rot. Bonds3

About tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 139410581) has the molecular formula C24H21ClF3N3O2S and a molecular weight of 507.97 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID139410581
Molecular FormulaC24H21ClF3N3O2S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Nametert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCSc1cc2cc(Cl)ccc2nc1-c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H21ClF3N3O2S/c1-5-34-20-9-13-8-15(25)6-7-16(13)30-21(20)19-11-17-18(10-14(12-29-17)24(26,27)28)31(19)22(32)33-23(2,3)4/h6-12H,5H2,1-4H3
InChIKeyUEOABSHWBNXLTN-UHFFFAOYSA-N
XLogP7.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 142745554
tert-butyl 6-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
CID 118987115
tert-butyl 2-(7-ethenyl-3-ethylsulfanyl-7,8-dihydroquinolin-2-yl)-3-(hydroxymethyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 167158034
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
ethyl N-[3-ethylsulfanyl-2-[3-fluoro-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]quinolin-7-yl]carbamate
CID 142323489
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
N-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanylnaphthalene-2-carboxamide
CID 163948303
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
CID 159825970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 139410581) is tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is CCSc1cc2cc(Cl)ccc2nc1-c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is UEOABSHWBNXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2S/c1-5-34-20-9-13-8-15(25)6-7-16(13)30-21(20)19-11-17-18(10-14(12-29-17)24(26,27)28)31(19)22(32)33-23(2,3)4/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 507.97 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-3-ethylsulfanylquinolin-2-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 139410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).