tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate

C28H28N2O4S — CID 86721576

IUPACtert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3c2C1
InChIInChI=1S/C28H28N2O4S/c1-28(2,3)34-27(32)29-13-12-25-23(17-29)22-15-20(9-10-24(22)35-25)30-14-11-21(16-26(30)31)33-18-19-7-5-4-6-8-19/h4-11,14-16H,12-13,17-18H2,1-3H3
InChIKeyNYGHBQLTFIWEME-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate

tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate (PubChem CID 86721576) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
PubChem CID86721576
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Nametert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3c2C1
InChIInChI=1S/C28H28N2O4S/c1-28(2,3)34-27(32)29-13-12-25-23(17-29)22-15-20(9-10-24(22)35-25)30-14-11-21(16-26(30)31)33-18-19-7-5-4-6-8-19/h4-11,14-16H,12-13,17-18H2,1-3H3
InChIKeyNYGHBQLTFIWEME-UHFFFAOYSA-N
XLogP5.92
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
CID 90208398
4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
CID 90199081
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
CID 76901669
tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 90198809
7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid
CID 90198723
tert-butyl 2-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 24966880
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833711
tert-butyl 4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylate
CID 54475582
1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 76900737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate (CID 86721576) is tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2sc3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3c2C1.
What is the InChIKey of tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is NYGHBQLTFIWEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2,3)34-27(32)29-13-12-25-23(17-29)22-15-20(9-10-24(22)35-25)30-14-11-21(16-26(30)31)33-18-19-7-5-4-6-8-19/h4-11,14-16H,12-13,17-18H2,1-3H3.
What are the key properties of tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).