6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C18H25ClN2O5S — CID 71300036

IUPAC6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Cl)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25ClN2O5S/c1-6-25-16(23)13-11-7-8-21(17(24)26-18(3,4)5)9-12(11)27-15(13)20-14(22)10(2)19/h10H,6-9H2,1-5H3,(H,20,22)
InChIKeyIYQCOIYSIKDVAW-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.78
Rot. Bonds4

About 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 71300036) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID71300036
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Name6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Cl)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H25ClN2O5S/c1-6-25-16(23)13-11-7-8-21(17(24)26-18(3,4)5)9-12(11)27-15(13)20-14(22)10(2)19/h10H,6-9H2,1-5H3,(H,20,22)
InChIKeyIYQCOIYSIKDVAW-UHFFFAOYSA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365
6-O-tert-butyl 3-O-ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53275029
6-O-tert-butyl 3-O-ethyl 2-(1H-pyrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 76852265
6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53290557
4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53292389
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911771
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462166

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 71300036) is 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(C)Cl)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is IYQCOIYSIKDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-6-25-16(23)13-11-7-8-21(17(24)26-18(3,4)5)9-12(11)27-15(13)20-14(22)10(2)19/h10H,6-9H2,1-5H3,(H,20,22).
What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 416.93 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 71300036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).