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

C30H29NO5S — CID 121268297

IUPAC(3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C30H29NO5S/c1-4-5-22(16-30(32)33)23-7-11-29(31-17-23)36-18-21-6-10-28-26(15-21)27(19-37-28)25-9-8-24(14-20(25)2)35-13-12-34-3/h6-11,14-15,17,19,22H,12-13,16,18H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeySJMCOJMOWSZKOY-JOCHJYFZSA-N
MW515.63 g/mol
LogP6.46
Rot. Bonds11

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

(3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268297) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
PubChem CID121268297
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name(3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1
InChIInChI=1S/C30H29NO5S/c1-4-5-22(16-30(32)33)23-7-11-29(31-17-23)36-18-21-6-10-28-26(15-21)27(19-37-28)25-9-8-24(14-20(25)2)35-13-12-34-3/h6-11,14-15,17,19,22H,12-13,16,18H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeySJMCOJMOWSZKOY-JOCHJYFZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268297) is (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1.
What is the InChIKey of (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
The InChIKey is SJMCOJMOWSZKOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-5-22(16-30(32)33)23-7-11-29(31-17-23)36-18-21-6-10-28-26(15-21)27(19-37-28)25-9-8-24(14-20(25)2)35-13-12-34-3/h6-11,14-15,17,19,22H,12-13,16,18H2,1-3H3,(H,32,33)/t22-/m1/s1.
What are the key properties of (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?
(3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]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-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).