2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid

C24H20ClNO6S — CID 123173844

IUPAC2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2
InChIInChI=1S/C24H20ClNO6S/c1-14(27)31-19-9-5-3-7-17(19)24(30)32-21-12-15-13-26(11-10-20(15)33-21)22(23(28)29)16-6-2-4-8-18(16)25/h2-9,12,22H,10-11,13H2,1H3,(H,28,29)
InChIKeyWZUWNZDZKJWRJL-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.73
Rot. Bonds6

About 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid

2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid (PubChem CID 123173844) has the molecular formula C24H20ClNO6S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid
PubChem CID123173844
Molecular FormulaC24H20ClNO6S
Molecular Weight485.95 g/mol
Exact Mass485.07
IUPAC Name2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2
InChIInChI=1S/C24H20ClNO6S/c1-14(27)31-19-9-5-3-7-17(19)24(30)32-21-12-15-13-26(11-10-20(15)33-21)22(23(28)29)16-6-2-4-8-18(16)25/h2-9,12,22H,10-11,13H2,1H3,(H,28,29)
InChIKeyWZUWNZDZKJWRJL-UHFFFAOYSA-N
XLogP4.73
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vicagrel
CID 53378151
Aspirin mixture with clopidogrel sulfate
CID 9938610
methyl 2-(2-acetoxy-6,7-dihydrothieno(3,2-c)pyridin-5(4H)-yl)-2-(2-chlorophenyl)acetate
CID 15097032
(S)-methyl 2-(2-(2-acetoxybenzoyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)-acetate
CID 53303885
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378255
(S)-methyl 2-(2-butanoyloxy-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)-acetate
CID 53378256
(S)-methyl 2-(2-pivaloyloxy-6,7-dihydrothieno[3,2-c]pyridin-5 (4H)-yl)-2-(2-chlorophenyl)-acetate
CID 53378257
(S)-methyl 2-(2-(2,2-dimethylbutanoyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-(2-chlorophenyl)-acetate
CID 53378258
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] (E)-3-phenylprop-2-enoate
CID 53378259
[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 4-methoxybenzoate
CID 53378260
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenylacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
CID 53378364
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-phenoxyacetyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
CID 53378365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid (CID 123173844) is 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid is CC(=O)Oc1ccccc1C(=O)Oc1cc2c(s1)CCN(C(C(=O)O)c1ccccc1Cl)C2.
What is the InChIKey of 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid?
The InChIKey is WZUWNZDZKJWRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO6S/c1-14(27)31-19-9-5-3-7-17(19)24(30)32-21-12-15-13-26(11-10-20(15)33-21)22(23(28)29)16-6-2-4-8-18(16)25/h2-9,12,22H,10-11,13H2,1H3,(H,28,29).
What are the key properties of 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid?
2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid has a molecular weight of 485.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 123173844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).