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

C28H25NO4S — CID 121268443

IUPAC(3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4nc(OC)ccc4C)c3c2)cc1
InChIInChI=1S/C28H25NO4S/c1-4-5-21(15-27(30)31)20-8-10-22(11-9-20)33-16-19-7-12-25-23(14-19)24(17-34-25)28-18(2)6-13-26(29-28)32-3/h6-14,17,21H,15-16H2,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyXERGFYNOOADHBU-NRFANRHFSA-N
MW471.58 g/mol
LogP6.44
Rot. Bonds8

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

(3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268443) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268443
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name(3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4nc(OC)ccc4C)c3c2)cc1
InChIInChI=1S/C28H25NO4S/c1-4-5-21(15-27(30)31)20-8-10-22(11-9-20)33-16-19-7-12-25-23(14-19)24(17-34-25)28-18(2)6-13-26(29-28)32-3/h6-14,17,21H,15-16H2,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyXERGFYNOOADHBU-NRFANRHFSA-N
XLogP6.44
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268443) is (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4nc(OC)ccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XERGFYNOOADHBU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-4-5-21(15-27(30)31)20-8-10-22(11-9-20)33-16-19-7-12-25-23(14-19)24(17-34-25)28-18(2)6-13-26(29-28)32-3/h6-14,17,21H,15-16H2,1-3H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(6-methoxy-3-methyl-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).