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

C27H23NO4S — CID 121268639

IUPAC(3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccncc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-4-20(14-27(29)30)19-6-8-21(9-7-19)32-16-18-5-10-26-23(13-18)24(17-33-26)22-11-12-28-15-25(22)31-2/h5-13,15,17,20H,14,16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyMULBWRSZJMTUMQ-FQEVSTJZSA-N
MW457.55 g/mol
LogP6.13
Rot. Bonds8

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

(3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268639) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268639
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name(3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccncc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-4-20(14-27(29)30)19-6-8-21(9-7-19)32-16-18-5-10-26-23(13-18)24(17-33-26)22-11-12-28-15-25(22)31-2/h5-13,15,17,20H,14,16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyMULBWRSZJMTUMQ-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-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268639) is (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccncc4OC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is MULBWRSZJMTUMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-3-4-20(14-27(29)30)19-6-8-21(9-7-19)32-16-18-5-10-26-23(13-18)24(17-33-26)22-11-12-28-15-25(22)31-2/h5-13,15,17,20H,14,16H2,1-2H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(3-methoxy-4-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-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).