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

C14H20N2O3S — CID 11437923

IUPACbutyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1sc2c(c1N)CN(C(C)=O)CC2
InChIInChI=1S/C14H20N2O3S/c1-3-4-7-19-14(18)13-12(15)10-8-16(9(2)17)6-5-11(10)20-13/h3-8,15H2,1-2H3
InChIKeyDMCMCYSRUFCXAH-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.19
Rot. Bonds4

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

butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate (PubChem CID 11437923) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
PubChem CID11437923
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namebutyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1sc2c(c1N)CN(C(C)=O)CC2
InChIInChI=1S/C14H20N2O3S/c1-3-4-7-19-14(18)13-12(15)10-8-16(9(2)17)6-5-11(10)20-13/h3-8,15H2,1-2H3
InChIKeyDMCMCYSRUFCXAH-UHFFFAOYSA-N
XLogP2.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The IUPAC name of butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate (CID 11437923) is butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate is CCCCOC(=O)c1sc2c(c1N)CN(C(C)=O)CC2.
What is the InChIKey of butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
The InChIKey is DMCMCYSRUFCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-4-7-19-14(18)13-12(15)10-8-16(9(2)17)6-5-11(10)20-13/h3-8,15H2,1-2H3.
What are the key properties of butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate?
butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-acetyl-3-amino-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 11437923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).