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

C17H25NO3S — CID 137412247

IUPACtert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)CC1c2cc(C=O)sc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-11(2)8-14-13-9-12(10-19)22-15(13)6-7-18(14)16(20)21-17(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyFIVMGVMPKHKASA-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.44
Rot. Bonds3

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

tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 137412247) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID137412247
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)CC1c2cc(C=O)sc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-11(2)8-14-13-9-12(10-19)22-15(13)6-7-18(14)16(20)21-17(3,4)5/h9-11,14H,6-8H2,1-5H3
InChIKeyFIVMGVMPKHKASA-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 1-(2-chloro-5-formylthiophen-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118639178
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570902
tert-butyl 7-bromo-1-(5-formyl-2-methylthiophen-3-yl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 166806359
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 137412247) is tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)CC1c2cc(C=O)sc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is FIVMGVMPKHKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-11(2)8-14-13-9-12(10-19)22-15(13)6-7-18(14)16(20)21-17(3,4)5/h9-11,14H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 137412247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).