tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C17H25NO3S — CID 137412370

IUPACtert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1C(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-16(2,3)14-12-9-11(10-19)22-13(12)7-8-18(14)15(20)21-17(4,5)6/h9-10,14H,7-8H2,1-6H3
InChIKeyHJKGYSGKJUKVOS-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 137412370) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID137412370
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1C(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-16(2,3)14-12-9-11(10-19)22-13(12)7-8-18(14)15(20)21-17(4,5)6/h9-10,14H,7-8H2,1-6H3
InChIKeyHJKGYSGKJUKVOS-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412247
tert-butyl 4-tert-butyl-2-(1-chloro-3-methyl-5H-pyrrolo[1,2-a]azepin-7-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412296
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 166806359
tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570902
tert-butyl (2R)-2-formyl-3-sulfanylidenepyrrolidine-1-carboxylate
CID 54281608
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153167074
4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
CID 82379361
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 137412370) is tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1C(C)(C)C.
What is the InChIKey of tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is HJKGYSGKJUKVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-16(2,3)14-12-9-11(10-19)22-13(12)7-8-18(14)15(20)21-17(4,5)6/h9-10,14H,7-8H2,1-6H3.
What are the key properties of tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 137412370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).