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

C42H44Cl2N2O12S4 — CID 164888929

IUPACbis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C16H16ClNO2S.C10H8O6S2.2H2O/c2*1-20-16(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*2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*1H2/t2*15-;;;/m00.../s1
InChIKeyQBWIUCDXXQVHNQ-UXIZDUDRSA-N
MW967.99 g/mol
LogP7.03
Rot. Bonds8

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

bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate (PubChem CID 164888929) has the molecular formula C42H44Cl2N2O12S4 and a molecular weight of 967.99 g/mol. Its IUPAC name is bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate.

Molecular Properties

Compound Namebis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate
PubChem CID164888929
Molecular FormulaC42H44Cl2N2O12S4
Molecular Weight967.99 g/mol
Exact Mass966.12
IUPAC Namebis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C16H16ClNO2S.C10H8O6S2.2H2O/c2*1-20-16(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*2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*1H2/t2*15-;;;/m00.../s1
InChIKeyQBWIUCDXXQVHNQ-UXIZDUDRSA-N
XLogP7.03
TPSA230.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.99
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate?
The IUPAC name of bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate (CID 164888929) is bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate.
What is the SMILES notation for bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate?
The canonical SMILES for bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate?
The InChIKey is QBWIUCDXXQVHNQ-UXIZDUDRSA-N. The full InChI is InChI=1S/2C16H16ClNO2S.C10H8O6S2.2H2O/c2*1-20-16(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*2-5,7,9,15H,6,8,10H2,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*1H2/t2*15-;;;/m00.../s1.
What are the key properties of bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate?
bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate has a molecular weight of 967.99 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate);naphthalene-1,5-disulfonic acid;dihydrate is sourced from PubChem (CID 164888929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).