(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid

C28H28N2O4S — CID 10529020

IUPAC(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)O
InChIInChI=1S/C28H28N2O4S/c1-18(28(31)32)30-34-27(20-8-3-2-4-9-20)26-15-21-12-14-23(16-25(21)35-26)33-17-22-13-11-19-7-5-6-10-24(19)29-22/h5-7,10-16,20,27H,2-4,8-9,17H2,1H3,(H,31,32)/b30-18+
InChIKeyMBNCFBMQPQMMSI-UXHLAJHPSA-N
MW488.61 g/mol
LogP7.13
Rot. Bonds8

About (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid (PubChem CID 10529020) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid
PubChem CID10529020
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)O
InChIInChI=1S/C28H28N2O4S/c1-18(28(31)32)30-34-27(20-8-3-2-4-9-20)26-15-21-12-14-23(16-25(21)35-26)33-17-22-13-11-19-7-5-6-10-24(19)29-22/h5-7,10-16,20,27H,2-4,8-9,17H2,1H3,(H,31,32)/b30-18+
InChIKeyMBNCFBMQPQMMSI-UXHLAJHPSA-N
XLogP7.13
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid (CID 10529020) is (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid is C/C(=N\OC(c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid?
The InChIKey is MBNCFBMQPQMMSI-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-18(28(31)32)30-34-27(20-8-3-2-4-9-20)26-15-21-12-14-23(16-25(21)35-26)33-17-22-13-11-19-7-5-6-10-24(19)29-22/h5-7,10-16,20,27H,2-4,8-9,17H2,1H3,(H,31,32)/b30-18+.
What are the key properties of (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid has a molecular weight of 488.61 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[6-(quinolin-2-ylmethoxy)-1-benzothiophen-2-yl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).