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

C29H29NO5S — CID 122511148

IUPAC3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(OC(C)=O)cc4C3)c2)cc1
InChIInChI=1S/C29H29NO5S/c1-3-5-24(15-28(32)33)23-8-10-26(11-9-23)34-19-22-7-4-6-21(14-22)17-30-13-12-27-25(18-30)16-29(36-27)35-20(2)31/h4,6-11,14,16,24H,12-13,15,17-19H2,1-2H3,(H,32,33)
InChIKeyOXSQYOUIPYDIFK-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.39
Rot. Bonds9

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

3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 122511148) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID122511148
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(OC(C)=O)cc4C3)c2)cc1
InChIInChI=1S/C29H29NO5S/c1-3-5-24(15-28(32)33)23-8-10-26(11-9-23)34-19-22-7-4-6-21(14-22)17-30-13-12-27-25(18-30)16-29(36-27)35-20(2)31/h4,6-11,14,16,24H,12-13,15,17-19H2,1-2H3,(H,32,33)
InChIKeyOXSQYOUIPYDIFK-UHFFFAOYSA-N
XLogP5.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 122511148) is 3-[4-[[3-[(2-acetyloxy-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 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4sc(OC(C)=O)cc4C3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OXSQYOUIPYDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-3-5-24(15-28(32)33)23-8-10-26(11-9-23)34-19-22-7-4-6-21(14-22)17-30-13-12-27-25(18-30)16-29(36-27)35-20(2)31/h4,6-11,14,16,24H,12-13,15,17-19H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 503.62 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 122511148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).