tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C22H27NO4S — CID 164750311

IUPACtert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)Cc1csc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C22H27NO4S/c1-14-6-8-18(23(12-14)21(25)27-22(2,3)4)15-7-9-19-17(10-15)16(13-28-19)11-20(24)26-5/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyHJXKKIDTFCVLDA-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164750311) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164750311
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nametert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)Cc1csc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C22H27NO4S/c1-14-6-8-18(23(12-14)21(25)27-22(2,3)4)15-7-9-19-17(10-15)16(13-28-19)11-20(24)26-5/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyHJXKKIDTFCVLDA-UHFFFAOYSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170062144
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974
tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751879
tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164750311) is tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)Cc1csc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HJXKKIDTFCVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-14-6-8-18(23(12-14)21(25)27-22(2,3)4)15-7-9-19-17(10-15)16(13-28-19)11-20(24)26-5/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164750311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).