3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C33H33NO6S2 — CID 121268365

IUPAC3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO6S2/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)40-20-24-5-9-31-29(16-24)30(21-41-31)28-8-7-27(15-22(28)2)39-19-23-11-13-42(37,38)14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)
InChIKeyOLVITPRGQZLQIF-UHFFFAOYSA-N
MW603.76 g/mol
LogP6.64
Rot. Bonds10

About 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268365) has the molecular formula C33H33NO6S2 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268365
Molecular FormulaC33H33NO6S2
Molecular Weight603.76 g/mol
Exact Mass603.17
IUPAC Name3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO6S2/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)40-20-24-5-9-31-29(16-24)30(21-41-31)28-8-7-27(15-22(28)2)39-19-23-11-13-42(37,38)14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)
InChIKeyOLVITPRGQZLQIF-UHFFFAOYSA-N
XLogP6.64
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268365) is 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is OLVITPRGQZLQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6S2/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)40-20-24-5-9-31-29(16-24)30(21-41-31)28-8-7-27(15-22(28)2)39-19-23-11-13-42(37,38)14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36).
What are the key properties of 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 603.76 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[4-[(1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).