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

C33H33NO5S — CID 121268308

IUPAC(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyJFGBKHGVAQMWHZ-VWLOTQADSA-N
MW555.70 g/mol
LogP7.24
Rot. Bonds10

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

(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268308) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268308
Molecular FormulaC33H33NO5S
Molecular Weight555.70 g/mol
Exact Mass555.21
IUPAC Name(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1
InChIInChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyJFGBKHGVAQMWHZ-VWLOTQADSA-N
XLogP7.24
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 57.24
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 (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268308) is (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCC5CCOCC5)cc4C)c3c2)nc1.
What is the InChIKey of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is JFGBKHGVAQMWHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33NO5S/c1-3-4-25(17-33(35)36)26-6-10-32(34-18-26)39-20-24-5-9-31-29(16-24)30(21-40-31)28-8-7-27(15-22(28)2)38-19-23-11-13-37-14-12-23/h5-10,15-16,18,21,23,25H,11-14,17,19-20H2,1-2H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
(3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 555.70 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[[3-[2-methyl-4-(oxan-4-ylmethoxy)phenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).