tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H29N3O4S — CID 170560773

IUPACtert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)(C)c1cc(NC(=O)c2csc3c2CCN(C(=O)OC(C)(C)C)C3)on1
InChIInChI=1S/C21H29N3O4S/c1-7-21(5,6)16-10-17(28-23-16)22-18(25)14-12-29-15-11-24(9-8-13(14)15)19(26)27-20(2,3)4/h10,12H,7-9,11H2,1-6H3,(H,22,25)
InChIKeyFOLISETXMWTSHH-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 170560773) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID170560773
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nametert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)(C)c1cc(NC(=O)c2csc3c2CCN(C(=O)OC(C)(C)C)C3)on1
InChIInChI=1S/C21H29N3O4S/c1-7-21(5,6)16-10-17(28-23-16)22-18(25)14-12-29-15-11-24(9-8-13(14)15)19(26)27-20(2,3)4/h10,12H,7-9,11H2,1-6H3,(H,22,25)
InChIKeyFOLISETXMWTSHH-UHFFFAOYSA-N
XLogP4.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 165143284
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169287874
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365
tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165142835
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
tert-butyl 3-(methylaminomethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83866764
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 53271017
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 170560773) is tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC(C)(C)c1cc(NC(=O)c2csc3c2CCN(C(=O)OC(C)(C)C)C3)on1.
What is the InChIKey of tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is FOLISETXMWTSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-7-21(5,6)16-10-17(28-23-16)22-18(25)14-12-29-15-11-24(9-8-13(14)15)19(26)27-20(2,3)4/h10,12H,7-9,11H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 170560773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).