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

C27H23NO4S — CID 121268613

IUPAC(3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncccc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-22(14-18)23(17-33-25)27-24(31-2)6-4-13-28-27/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyUNFYGVKBIZFRJZ-FQEVSTJZSA-N
MW457.55 g/mol
LogP6.13
Rot. Bonds8

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

(3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268613) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268613
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name(3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncccc4OC)c3c2)cc1
InChIInChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-22(14-18)23(17-33-25)27-24(31-2)6-4-13-28-27/h4,6-14,17,20H,15-16H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyUNFYGVKBIZFRJZ-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'}

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

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Related Compounds

CID 134134433
CID 134134433
CID 10506650
CID 10506650
CID 136213601
CID 136213601
CID 139560602
CID 139560602
CID 139559849
CID 139559849
CID 90372174
CID 90372174
CID 121268294
CID 121268294
CID 121268297
CID 121268297
CID 121268300
CID 121268300
CID 121268302
CID 121268302
CID 121268308
CID 121268308
CID 121268329
CID 121268329

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268613) is (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ncccc4OC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is UNFYGVKBIZFRJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-3-5-20(15-26(29)30)19-8-10-21(11-9-19)32-16-18-7-12-25-22(14-18)23(17-33-25)27-24(31-2)6-4-13-28-27/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-(3-methoxy-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-(3-methoxy-2-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-2-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).