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

C20H33N3O4S — CID 145202078

IUPACtert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1c(NC(=O)CCNCCO)sc2c1CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C20H33N3O4S/c1-12-11-15-13(2)18(22-16(25)7-8-21-9-10-24)28-17(15)14(3)23(12)19(26)27-20(4,5)6/h12,14,21,24H,7-11H2,1-6H3,(H,22,25)
InChIKeySPYOESLNAGLBQF-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.21
Rot. Bonds6

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

tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 145202078) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID145202078
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1c(NC(=O)CCNCCO)sc2c1CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C20H33N3O4S/c1-12-11-15-13(2)18(22-16(25)7-8-21-9-10-24)28-17(15)14(3)23(12)19(26)27-20(4,5)6/h12,14,21,24H,7-11H2,1-6H3,(H,22,25)
InChIKeySPYOESLNAGLBQF-UHFFFAOYSA-N
XLogP3.21
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145202169
tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 145202177
tert-butyl (5R)-2-acetamido-5,7-dimethyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145201751
tert-butyl 2-acetamido-3,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145201782
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (2R,6S)-4-(2-hydroxyethoxy)-2,6-dimethylpiperidine-1-carboxylate
CID 150912932
2-(1,3-benzothiazol-2-yl)acetonitrile;tert-butyl (5R,7S)-2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
CID 157390039
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103992544
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 145202078) is tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1c(NC(=O)CCNCCO)sc2c1CC(C)N(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SPYOESLNAGLBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-12-11-15-13(2)18(22-16(25)7-8-21-9-10-24)28-17(15)14(3)23(12)19(26)27-20(4,5)6/h12,14,21,24H,7-11H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 145202078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).