(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C29H32N2O3S — CID 118195987

About (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118195987) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 118195987
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(N(C)C)cc4C3)c2)cc1
• InChI: InChI=1S/C29H32N2O3S/c1-4-6-24(17-29(32)33)23-9-11-26(12-10-23)34-20-22-8-5-7-21(15-22)18-31-14-13-27-25(19-31)16-28(35-27)30(2)3/h5,7-12,15-16,24H,13-14,17-20H2,1-3H3,(H,32,33)/t24-/m0/s1
• InChIKey: MBEWWQOTCUEDIP-DEOSSOPVSA-N
• XLogP: 5.53
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 118195987) is (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(N(C)C)cc4C3)c2)cc1.

What is the InChIKey of (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is MBEWWQOTCUEDIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-4-6-24(17-29(32)33)23-9-11-26(12-10-23)34-20-22-8-5-7-21(15-22)18-31-14-13-27-25(19-31)16-28(35-27)30(2)3/h5,7-12,15-16,24H,13-14,17-20H2,1-3H3,(H,32,33)/t24-/m0/s1.

What are the key properties of (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 488.65 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118195987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).