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

C27H22ClNO3S — CID 121268354

IUPAC(3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)cc1
InChIInChI=1S/C27H22ClNO3S/c1-3-4-20(12-27(30)31)19-6-8-21(9-7-19)32-15-18-5-10-25-23(11-18)24(16-33-25)22-13-26(28)29-14-17(22)2/h5-11,13-14,16,20H,12,15H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyPIKWPCCEXPYYJT-FQEVSTJZSA-N
MW476.00 g/mol
LogP7.09
Rot. Bonds7

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

(3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268354) has the molecular formula C27H22ClNO3S and a molecular weight of 476.00 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268354
Molecular FormulaC27H22ClNO3S
Molecular Weight476.00 g/mol
Exact Mass475.10
IUPAC Name(3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)cc1
InChIInChI=1S/C27H22ClNO3S/c1-3-4-20(12-27(30)31)19-6-8-21(9-7-19)32-15-18-5-10-25-23(11-18)24(16-33-25)22-13-26(28)29-14-17(22)2/h5-11,13-14,16,20H,12,15H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyPIKWPCCEXPYYJT-FQEVSTJZSA-N
XLogP7.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268354) is (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is PIKWPCCEXPYYJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22ClNO3S/c1-3-4-20(12-27(30)31)19-6-8-21(9-7-19)32-15-18-5-10-25-23(11-18)24(16-33-25)22-13-26(28)29-14-17(22)2/h5-11,13-14,16,20H,12,15H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 476.00 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).