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

C25H24ClNO9S3 — CID 87767964

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

(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate (PubChem CID 87767964) has the molecular formula C25H24ClNO9S3 and a molecular weight of 614.12 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate.

Molecular Properties

• Compound Name: (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate
• PubChem CID: 87767964
• Molecular Formula: C25H24ClNO9S3
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.03
• IUPAC Name: (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate
• SMILES: O.O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccc2ccccc2c1S(=O)(=O)O
• InChI: InChI=1S/C15H14ClNO2S.C10H8O6S2.H2O/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1-6H,(H,11,12,13)(H,14,15,16);1H2/t14-;;/m0../s1
• InChIKey: GPCUETGTFBPOLU-UTLKBRERSA-N
• XLogP: 4.09
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate?

The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate (CID 87767964) is (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate.

What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate?

The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate is O.O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)c1ccc2ccccc2c1S(=O)(=O)O.

What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate?

The InChIKey is GPCUETGTFBPOLU-UTLKBRERSA-N. The full InChI is InChI=1S/C15H14ClNO2S.C10H8O6S2.H2O/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13;11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16;/h1-4,6,8,14H,5,7,9H2,(H,18,19);1-6H,(H,11,12,13)(H,14,15,16);1H2/t14-;;/m0../s1.

What are the key properties of (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate?

(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate has a molecular weight of 614.12 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;naphthalene-1,2-disulfonic acid;hydrate is sourced from PubChem (CID 87767964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).