tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate

C30H28ClN3O2S — CID 177366765

IUPACtert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2sc3c(-c4ccccc4)ccnc3c2c1
InChIInChI=1S/C30H28ClN3O2S/c1-17-15-21(18(2)33-23-11-12-24(31)34-26(23)29(35)36-30(3,4)5)27-22(16-17)25-28(37-27)20(13-14-32-25)19-9-7-6-8-10-19/h6-16,18,33H,1-5H3
InChIKeyADFJKPIKWAOKAT-UHFFFAOYSA-N
MW530.09 g/mol
LogP8.60
Rot. Bonds5

About tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate

tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate (PubChem CID 177366765) has the molecular formula C30H28ClN3O2S and a molecular weight of 530.09 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
PubChem CID177366765
Molecular FormulaC30H28ClN3O2S
Molecular Weight530.09 g/mol
Exact Mass529.16
IUPAC Nametert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2sc3c(-c4ccccc4)ccnc3c2c1
InChIInChI=1S/C30H28ClN3O2S/c1-17-15-21(18(2)33-23-11-12-24(31)34-26(23)29(35)36-30(3,4)5)27-22(16-17)25-28(37-27)20(13-14-32-25)19-9-7-6-8-10-19/h6-16,18,33H,1-5H3
InChIKeyADFJKPIKWAOKAT-UHFFFAOYSA-N
XLogP8.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate
CID 177366659
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
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 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169269872
6-chloro-3-[[(1R)-1-(9-methyl-5-phenylbenzo[c][2,7]naphthyridin-7-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 169155036
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
2-[(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)methylamino]benzoic acid
CID 177366890
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
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
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-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate (CID 177366765) is tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)OC(C)(C)C)c2sc3c(-c4ccccc4)ccnc3c2c1.
What is the InChIKey of tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate?
The InChIKey is ADFJKPIKWAOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2S/c1-17-15-21(18(2)33-23-11-12-24(31)34-26(23)29(35)36-30(3,4)5)27-22(16-17)25-28(37-27)20(13-14-32-25)19-9-7-6-8-10-19/h6-16,18,33H,1-5H3.
What are the key properties of tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate?
tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[1-(8-methyl-4-phenyl-[1]benzothiolo[3,2-b]pyridin-6-yl)ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 177366765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).