benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

C26H30ClNO7S2 — CID 87986731

IUPACbenzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESC1COCCO1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H16ClNO2S.C6H6O3S.C4H8O2/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6;1-2-6-4-3-5-1/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9);1-4H2/t15-;;/m0../s1
InChIKeyGRZYVMZCHXKIMU-CKUXDGONSA-N
MW568.11 g/mol
LogP4.64
Rot. Bonds4

About benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 87986731) has the molecular formula C26H30ClNO7S2 and a molecular weight of 568.11 g/mol. Its IUPAC name is benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namebenzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
PubChem CID87986731
Molecular FormulaC26H30ClNO7S2
Molecular Weight568.11 g/mol
Exact Mass567.12
IUPAC Namebenzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILESC1COCCO1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H16ClNO2S.C6H6O3S.C4H8O2/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6;1-2-6-4-3-5-1/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9);1-4H2/t15-;;/m0../s1
InChIKeyGRZYVMZCHXKIMU-CKUXDGONSA-N
XLogP4.64
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.11
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate (CID 87986731) is benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is C1COCCO1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is GRZYVMZCHXKIMU-CKUXDGONSA-N. The full InChI is InChI=1S/C16H16ClNO2S.C6H6O3S.C4H8O2/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6;1-2-6-4-3-5-1/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9);1-4H2/t15-;;/m0../s1.
What are the key properties of benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate?
benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 568.11 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1,4-dioxane;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 87986731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).