ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C18H20N2O4S — CID 1212078

IUPACethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H20N2O4S/c1-4-23-17(22)14-12-9-18(2,3)24-10-13(12)25-16(14)20-15(21)11-5-7-19-8-6-11/h5-8H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyPLMNKHYXOWLQNR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.42
Rot. Bonds4

About ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 1212078) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID1212078
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C18H20N2O4S/c1-4-23-17(22)14-12-9-18(2,3)24-10-13(12)25-16(14)20-15(21)11-5-7-19-8-6-11/h5-8H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyPLMNKHYXOWLQNR-UHFFFAOYSA-N
XLogP3.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319
4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6981486
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 4753981
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl 5-ethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 2220326
4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7234312
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 40636747

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 1212078) is ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is PLMNKHYXOWLQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-23-17(22)14-12-9-18(2,3)24-10-13(12)25-16(14)20-15(21)11-5-7-19-8-6-11/h5-8H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).