ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C19H29ClN2O2S — CID 137466155

IUPACethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(C(C)C)(C(C)C)C(C)C)c1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-8-24-19(23)16-11-21-18-15(17(16)20)9-10-22(18)25(12(2)3,13(4)5)14(6)7/h9-14H,8H2,1-7H3
InChIKeyQZEHTJRGFZOLFV-UHFFFAOYSA-N
MW384.97 g/mol
LogP5.66
Rot. Bonds6

About ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 137466155) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID137466155
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Nameethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(C(C)C)(C(C)C)C(C)C)c1Cl
InChIInChI=1S/C19H29ClN2O2S/c1-8-24-19(23)16-11-21-18-15(17(16)20)9-10-22(18)25(12(2)3,13(4)5)14(6)7/h9-14H,8H2,1-7H3
InChIKeyQZEHTJRGFZOLFV-UHFFFAOYSA-N
XLogP5.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-chloro-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylate
CID 10264278
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-chloro-7-hydroxyquinoline-3-carboxylate
CID 135735505
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-chloro-1-ethyl-2H-pyrazolo[3,4-b]pyridin-1-ium-5-carboxylate
CID 143062744
ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 146500521
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid
CID 122052207
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 137466155) is ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2S(C(C)C)(C(C)C)C(C)C)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QZEHTJRGFZOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2S/c1-8-24-19(23)16-11-21-18-15(17(16)20)9-10-22(18)25(12(2)3,13(4)5)14(6)7/h9-14H,8H2,1-7H3.
What are the key properties of ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 384.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 137466155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).