4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine

C17H20ClN2O2S2+ — CID 27126666

IUPAC4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCl/C(=C1/C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C17H20ClN2O2S2/c18-17(13-1-3-15(23-13)19-5-9-21-10-6-19)14-2-4-16(24-14)20-7-11-22-12-8-20/h1-4H,5-12H2/q+1
InChIKeyFFFTWJRSZBQNTG-UHFFFAOYSA-N
MW383.95 g/mol
LogP3.24
Rot. Bonds2

About 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine

4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (PubChem CID 27126666) has the molecular formula C17H20ClN2O2S2+ and a molecular weight of 383.95 g/mol. Its IUPAC name is 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
PubChem CID27126666
Molecular FormulaC17H20ClN2O2S2+
Molecular Weight383.95 g/mol
Exact Mass383.06
IUPAC Name4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCl/C(=C1/C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C17H20ClN2O2S2/c18-17(13-1-3-15(23-13)19-5-9-21-10-6-19)14-2-4-16(24-14)20-7-11-22-12-8-20/h1-4H,5-12H2/q+1
InChIKeyFFFTWJRSZBQNTG-UHFFFAOYSA-N
XLogP3.24
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (CID 27126666) is 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is Cl/C(=C1/C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The InChIKey is FFFTWJRSZBQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN2O2S2/c18-17(13-1-3-15(23-13)19-5-9-21-10-6-19)14-2-4-16(24-14)20-7-11-22-12-8-20/h1-4H,5-12H2/q+1.
What are the key properties of 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine has a molecular weight of 383.95 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-chloro-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 27126666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).