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

C30H29NO6S — CID 121268333

IUPAC3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)nc1
InChIInChI=1S/C30H29NO6S/c1-3-4-21(13-30(34)35)22-6-10-29(31-14-22)37-16-20-5-9-28-26(12-20)27(18-38-28)25-8-7-24(11-19(25)2)36-17-23(33)15-32/h5-12,14,18,21,23,32-33H,13,15-17H2,1-2H3,(H,34,35)
InChIKeyCVZYTWWGNQXOIJ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.16
Rot. Bonds11

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

3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268333) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268333
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)nc1
InChIInChI=1S/C30H29NO6S/c1-3-4-21(13-30(34)35)22-6-10-29(31-14-22)37-16-20-5-9-28-26(12-20)27(18-38-28)25-8-7-24(11-19(25)2)36-17-23(33)15-32/h5-12,14,18,21,23,32-33H,13,15-17H2,1-2H3,(H,34,35)
InChIKeyCVZYTWWGNQXOIJ-UHFFFAOYSA-N
XLogP5.16
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.16
H-Bond Donors ≤ 53
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-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268333) is 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)nc1.
What is the InChIKey of 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is CVZYTWWGNQXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-3-4-21(13-30(34)35)22-6-10-29(31-14-22)37-16-20-5-9-28-26(12-20)27(18-38-28)25-8-7-24(11-19(25)2)36-17-23(33)15-32/h5-12,14,18,21,23,32-33H,13,15-17H2,1-2H3,(H,34,35).
What are the key properties of 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 531.63 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).