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

C26H21ClN2O3S — CID 121268342

IUPAC(3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)nc1
InChIInChI=1S/C26H21ClN2O3S/c1-3-4-18(10-26(30)31)19-6-8-25(29-13-19)32-14-17-5-7-23-21(9-17)22(15-33-23)20-11-24(27)28-12-16(20)2/h5-9,11-13,15,18H,10,14H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyUGCPUKIFYGSONQ-SFHVURJKSA-N
MW476.99 g/mol
LogP6.48
Rot. Bonds7

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

(3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268342) has the molecular formula C26H21ClN2O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268342
Molecular FormulaC26H21ClN2O3S
Molecular Weight476.99 g/mol
Exact Mass476.10
IUPAC Name(3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)nc1
InChIInChI=1S/C26H21ClN2O3S/c1-3-4-18(10-26(30)31)19-6-8-25(29-13-19)32-14-17-5-7-23-21(9-17)22(15-33-23)20-11-24(27)28-12-16(20)2/h5-9,11-13,15,18H,10,14H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyUGCPUKIFYGSONQ-SFHVURJKSA-N
XLogP6.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268342) is (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4cc(Cl)ncc4C)c3c2)nc1.
What is the InChIKey of (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is UGCPUKIFYGSONQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c1-3-4-18(10-26(30)31)19-6-8-25(29-13-19)32-14-17-5-7-23-21(9-17)22(15-33-23)20-11-24(27)28-12-16(20)2/h5-9,11-13,15,18H,10,14H2,1-2H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
(3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 476.99 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[[3-(2-chloro-5-methyl-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).