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

C16H23NO3S — CID 141466164

IUPACtert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)C1c2sc(C=O)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-10(2)13-14-11(8-12(9-18)21-14)6-7-17(13)15(19)20-16(3,4)5/h8-10,13H,6-7H2,1-5H3
InChIKeyNLYSMHIBNIUXRD-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.05
Rot. Bonds2

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

tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 141466164) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID141466164
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)C1c2sc(C=O)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3S/c1-10(2)13-14-11(8-12(9-18)21-14)6-7-17(13)15(19)20-16(3,4)5/h8-10,13H,6-7H2,1-5H3
InChIKeyNLYSMHIBNIUXRD-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
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-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466148
2-formyl-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 175056234
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466136
dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 58402671
tert-butyl 2-bromo-7-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466150
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 141466164) is tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)C1c2sc(C=O)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is NLYSMHIBNIUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10(2)13-14-11(8-12(9-18)21-14)6-7-17(13)15(19)20-16(3,4)5/h8-10,13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 141466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).