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

C27H23NO4S — CID 121268533

IUPAC(3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccnc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-23(14-18)24(17-33-25)22-6-4-13-28-27(22)31-2/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyBCQKBYRIAJMZGE-FQEVSTJZSA-N
MW457.55 g/mol
LogP6.13
Rot. Bonds8

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

(3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268533) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268533
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name(3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccnc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-23(14-18)24(17-33-25)22-6-4-13-28-27(22)31-2/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyBCQKBYRIAJMZGE-FQEVSTJZSA-N
XLogP6.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.13
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-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268533) is (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccnc4OC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is BCQKBYRIAJMZGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-23(14-18)24(17-33-25)22-6-4-13-28-27(22)31-2/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 457.55 g/mol, XLogP of 6.13, 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-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).