tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

C25H29ClN2O5S — CID 169269872

IUPACtert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCCS(=O)c1oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C25H29ClN2O5S/c1-8-34(31)24-14(3)21(29)17-12-13(2)11-16(22(17)32-24)15(4)27-18-9-10-19(26)28-20(18)23(30)33-25(5,6)7/h9-12,15,27H,8H2,1-7H3/t15-,34?/m1/s1
InChIKeyHWJZVBMZAZDKPR-FMGWZVQMSA-N
MW505.04 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate

tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (PubChem CID 169269872) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
PubChem CID169269872
Molecular FormulaC25H29ClN2O5S
Molecular Weight505.04 g/mol
Exact Mass504.15
IUPAC Nametert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
SMILESCCS(=O)c1oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C25H29ClN2O5S/c1-8-34(31)24-14(3)21(29)17-12-13(2)11-16(22(17)32-24)15(4)27-18-9-10-19(26)28-20(18)23(30)33-25(5,6)7/h9-12,15,27H,8H2,1-7H3/t15-,34?/m1/s1
InChIKeyHWJZVBMZAZDKPR-FMGWZVQMSA-N
XLogP5.71
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 169269803
methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
CID 156876504
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
methyl 6-chloro-3-[1-[3,6-dimethyl-2-(2-methyl-1H-indol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylate
CID 175552309
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 170339352
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate (CID 169269872) is tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is CCS(=O)c1oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)OC(C)(C)C)cc(C)cc2c(=O)c1C.
What is the InChIKey of tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
The InChIKey is HWJZVBMZAZDKPR-FMGWZVQMSA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-8-34(31)24-14(3)21(29)17-12-13(2)11-16(22(17)32-24)15(4)27-18-9-10-19(26)28-20(18)23(30)33-25(5,6)7/h9-12,15,27H,8H2,1-7H3/t15-,34?/m1/s1.
What are the key properties of tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate?
tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate has a molecular weight of 505.04 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 169269872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).