3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C32H31NO5S — CID 121268330

IUPAC3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C32H31NO5S/c1-3-4-23(17-32(34)35)24-6-10-31(33-18-24)37-19-22-5-9-30-28(16-22)29(20-39-30)27-8-7-26(15-21(27)2)38-25-11-13-36-14-12-25/h5-10,15-16,18,20,23,25H,11-14,17,19H2,1-2H3,(H,34,35)
InChIKeyUVVUSZIZUJROGB-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.99
Rot. Bonds9

About 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268330) has the molecular formula C32H31NO5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268330
Molecular FormulaC32H31NO5S
Molecular Weight541.67 g/mol
Exact Mass541.19
IUPAC Name3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C32H31NO5S/c1-3-4-23(17-32(34)35)24-6-10-31(33-18-24)37-19-22-5-9-30-28(16-22)29(20-39-30)27-8-7-26(15-21(27)2)38-25-11-13-36-14-12-25/h5-10,15-16,18,20,23,25H,11-14,17,19H2,1-2H3,(H,34,35)
InChIKeyUVVUSZIZUJROGB-UHFFFAOYSA-N
XLogP6.99
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.99
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-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268330) is 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OC5CCOCC5)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is UVVUSZIZUJROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5S/c1-3-4-23(17-32(34)35)24-6-10-31(33-18-24)37-19-22-5-9-30-28(16-22)29(20-39-30)27-8-7-26(15-21(27)2)38-25-11-13-36-14-12-25/h5-10,15-16,18,20,23,25H,11-14,17,19H2,1-2H3,(H,34,35).
What are the key properties of 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 541.67 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).