(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid

C30H29NO5S — CID 121268475

IUPAC(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)nc4C)c3c2)cc1
InChIInChI=1S/C30H29NO5S/c1-4-5-23(17-30(32)33)22-7-9-24(10-8-22)36-18-21-6-12-28-26(16-21)27(19-37-28)25-11-13-29(31-20(25)2)35-15-14-34-3/h6-13,16,19,23H,14-15,17-18H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyRULQKEDXVSKPMJ-QHCPKHFHSA-N
MW515.63 g/mol
LogP6.46
Rot. Bonds11

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

(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 121268475) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID121268475
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)nc4C)c3c2)cc1
InChIInChI=1S/C30H29NO5S/c1-4-5-23(17-30(32)33)22-7-9-24(10-8-22)36-18-21-6-12-28-26(16-21)27(19-37-28)25-11-13-29(31-20(25)2)35-15-14-34-3/h6-13,16,19,23H,14-15,17-18H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyRULQKEDXVSKPMJ-QHCPKHFHSA-N
XLogP6.46
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid (CID 121268475) is (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)nc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is RULQKEDXVSKPMJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-5-23(17-30(32)33)22-7-9-24(10-8-22)36-18-21-6-12-28-26(16-21)27(19-37-28)25-11-13-29(31-20(25)2)35-15-14-34-3/h6-13,16,19,23H,14-15,17-18H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 515.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 121268475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).