[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate

C23H28N2O4S — CID 55524955

IUPAC[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H28N2O4S/c1-15(22(28)25-11-9-19-17(14-25)10-12-30-19)29-20(26)13-24-21(27)16-5-7-18(8-6-16)23(2,3)4/h5-8,10,12,15H,9,11,13-14H2,1-4H3,(H,24,27)
InChIKeyNHCIRRFADYELSR-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.29
Rot. Bonds5

About [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 55524955) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID55524955
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H28N2O4S/c1-15(22(28)25-11-9-19-17(14-25)10-12-30-19)29-20(26)13-24-21(27)16-5-7-18(8-6-16)23(2,3)4/h5-8,10,12,15H,9,11,13-14H2,1-4H3,(H,24,27)
InChIKeyNHCIRRFADYELSR-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 75449233
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 55526293
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 55525249
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363839
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 55525807
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662636
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]benzamide
CID 42470212
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791657
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 71685540

Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 55524955) is [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is NHCIRRFADYELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15(22(28)25-11-9-19-17(14-25)10-12-30-19)29-20(26)13-24-21(27)16-5-7-18(8-6-16)23(2,3)4/h5-8,10,12,15H,9,11,13-14H2,1-4H3,(H,24,27).
What are the key properties of [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 428.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 55524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).