[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C35H38ClNO10S2 — CID 71469124

IUPAC[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3OC(C)=O)cc2C1
InChIInChI=1S/C25H22ClNO6S.C10H16O4S/c1-15(28)32-20-10-6-4-8-18(20)24(29)33-22-13-16-14-27(12-11-21(16)34-22)23(25(30)31-2)17-7-3-5-9-19(17)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-10,13,23H,11-12,14H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1
InChIKeyOBQXVPQZXUJKPF-JAGIHPHKSA-N
MW732.27 g/mol
LogP6.09
Rot. Bonds8

About [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 71469124) has the molecular formula C35H38ClNO10S2 and a molecular weight of 732.27 g/mol. Its IUPAC name is [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID71469124
Molecular FormulaC35H38ClNO10S2
Molecular Weight732.27 g/mol
Exact Mass731.16
IUPAC Name[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3OC(C)=O)cc2C1
InChIInChI=1S/C25H22ClNO6S.C10H16O4S/c1-15(28)32-20-10-6-4-8-18(20)24(29)33-22-13-16-14-27(12-11-21(16)34-22)23(25(30)31-2)17-7-3-5-9-19(17)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-10,13,23H,11-12,14H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1
InChIKeyOBQXVPQZXUJKPF-JAGIHPHKSA-N
XLogP6.09
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.27
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

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Related Compounds

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[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-hydroxybenzoate
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CID 85070746
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;sulfuric acid
CID 87648757
2-acetyloxybenzoic acid;(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;sulfuric acid
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2-[2-(2-acetyloxybenzoyl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetic acid
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(2-carbonochloridoylphenyl) acetate;[5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-methylbenzoate;methane;methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
CID 161630711

Frequently Asked Questions

What is the IUPAC name of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 71469124) is [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3OC(C)=O)cc2C1.
What is the InChIKey of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is OBQXVPQZXUJKPF-JAGIHPHKSA-N. The full InChI is InChI=1S/C25H22ClNO6S.C10H16O4S/c1-15(28)32-20-10-6-4-8-18(20)24(29)33-22-13-16-14-27(12-11-21(16)34-22)23(25(30)31-2)17-7-3-5-9-19(17)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h3-10,13,23H,11-12,14H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.0/s1.
What are the key properties of [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 732.27 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] 2-acetyloxybenzoate;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 71469124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).