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

C26H26ClNO9S3 — CID 46224497

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C16H16ClNO2S.C10H8O6S2.H2O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2/t15-;;/m0../s1
InChIKeyWTALEHZDWPRFSW-CKUXDGONSA-N
MW628.15 g/mol
LogP4.18
Rot. Bonds5

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

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate (PubChem CID 46224497) has the molecular formula C26H26ClNO9S3 and a molecular weight of 628.15 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate
PubChem CID46224497
Molecular FormulaC26H26ClNO9S3
Molecular Weight628.15 g/mol
Exact Mass627.05
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C16H16ClNO2S.C10H8O6S2.H2O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2/t15-;;/m0../s1
InChIKeyWTALEHZDWPRFSW-CKUXDGONSA-N
XLogP4.18
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
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 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate (CID 46224497) is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate?
The InChIKey is WTALEHZDWPRFSW-CKUXDGONSA-N. The full InChI is InChI=1S/C16H16ClNO2S.C10H8O6S2.H2O/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);1H2/t15-;;/m0../s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate?
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate has a molecular weight of 628.15 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;naphthalene-1,5-disulfonic acid;hydrate is sourced from PubChem (CID 46224497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).