ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate

C21H25N3O3S — CID 3779733

IUPACethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1NC(=S)Nc1ccccc1)CC(C)(CC)OC2
InChIInChI=1S/C21H25N3O3S/c1-4-21(3)12-17-14(13-27-21)11-16(19(25)26-5-2)18(23-17)24-20(28)22-15-9-7-6-8-10-15/h6-11H,4-5,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeyFOJSFYSVCCQUQP-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.31
Rot. Bonds5

About ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate

ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 3779733) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
PubChem CID3779733
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1NC(=S)Nc1ccccc1)CC(C)(CC)OC2
InChIInChI=1S/C21H25N3O3S/c1-4-21(3)12-17-14(13-27-21)11-16(19(25)26-5-2)18(23-17)24-20(28)22-15-9-7-6-8-10-15/h6-11H,4-5,12-13H2,1-3H3,(H2,22,23,24,28)
InChIKeyFOJSFYSVCCQUQP-UHFFFAOYSA-N
XLogP4.31
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate (CID 3779733) is ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(nc1NC(=S)Nc1ccccc1)CC(C)(CC)OC2.
What is the InChIKey of ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is FOJSFYSVCCQUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-21(3)12-17-14(13-27-21)11-16(19(25)26-5-2)18(23-17)24-20(28)22-15-9-7-6-8-10-15/h6-11H,4-5,12-13H2,1-3H3,(H2,22,23,24,28).
What are the key properties of ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-7-methyl-2-(phenylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 3779733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).