acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

C38H40Cl2N2O10S2 — CID 159735645

IUPACacetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCC(=O)OC(C)=O.COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1
InChIInChI=1S/C18H18ClNO4S.C16H16ClNO3S.C4H6O3/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19;1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-3(5)7-4(2)6/h3-6,9,17H,7-8,10H2,1-2H3;2-5,8,13,15H,6-7,9H2,1H3;1-2H3
InChIKeyNBUMWCAUGBMZND-UHFFFAOYSA-N
MW819.78 g/mol
LogP6.52
Rot. Bonds7

About acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 159735645) has the molecular formula C38H40Cl2N2O10S2 and a molecular weight of 819.78 g/mol. Its IUPAC name is acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Nameacetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
PubChem CID159735645
Molecular FormulaC38H40Cl2N2O10S2
Molecular Weight819.78 g/mol
Exact Mass818.15
IUPAC Nameacetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCC(=O)OC(C)=O.COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1
InChIInChI=1S/C18H18ClNO4S.C16H16ClNO3S.C4H6O3/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19;1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-3(5)7-4(2)6/h3-6,9,17H,7-8,10H2,1-2H3;2-5,8,13,15H,6-7,9H2,1H3;1-2H3
InChIKeyNBUMWCAUGBMZND-UHFFFAOYSA-N
XLogP6.52
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.78
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (CID 159735645) is acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is CC(=O)OC(C)=O.COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1.
What is the InChIKey of acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is NBUMWCAUGBMZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S.C16H16ClNO3S.C4H6O3/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19;1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-3(5)7-4(2)6/h3-6,9,17H,7-8,10H2,1-2H3;2-5,8,13,15H,6-7,9H2,1H3;1-2H3.
What are the key properties of acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 819.78 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 159735645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).