methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C20H25NO3S2 — CID 59741056

IUPACmethyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCCc1cc(=O)n2c(c1-c1cccs1)SC[C@H]2C(=O)OC
InChIInChI=1S/C20H25NO3S2/c1-3-4-5-6-7-9-14-12-17(22)21-15(20(23)24-2)13-26-19(21)18(14)16-10-8-11-25-16/h8,10-12,15H,3-7,9,13H2,1-2H3/t15-/m0/s1
InChIKeyNOJDDJPIVISLJZ-HNNXBMFYSA-N
MW391.56 g/mol
LogP4.91
Rot. Bonds8

About methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 59741056) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID59741056
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Namemethyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCCc1cc(=O)n2c(c1-c1cccs1)SC[C@H]2C(=O)OC
InChIInChI=1S/C20H25NO3S2/c1-3-4-5-6-7-9-14-12-17(22)21-15(20(23)24-2)13-26-19(21)18(14)16-10-8-11-25-16/h8,10-12,15H,3-7,9,13H2,1-2H3/t15-/m0/s1
InChIKeyNOJDDJPIVISLJZ-HNNXBMFYSA-N
XLogP4.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 59741056) is methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is CCCCCCCc1cc(=O)n2c(c1-c1cccs1)SC[C@H]2C(=O)OC.
What is the InChIKey of methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is NOJDDJPIVISLJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-3-4-5-6-7-9-14-12-17(22)21-15(20(23)24-2)13-26-19(21)18(14)16-10-8-11-25-16/h8,10-12,15H,3-7,9,13H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-heptyl-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59741056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).