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

C18H23N2O2S3+ — CID 27026489

IUPAC4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSC(=C1C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C18H23N2O2S3/c1-23-18(14-2-4-16(24-14)19-6-10-21-11-7-19)15-3-5-17(25-15)20-8-12-22-13-9-20/h2-5H,6-13H2,1H3/q+1
InChIKeyZVHGDKCHXKGCPC-UHFFFAOYSA-N
MW395.60 g/mol
LogP3.36
Rot. Bonds3

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

4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (PubChem CID 27026489) has the molecular formula C18H23N2O2S3+ and a molecular weight of 395.60 g/mol. Its IUPAC name is 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
PubChem CID27026489
Molecular FormulaC18H23N2O2S3+
Molecular Weight395.60 g/mol
Exact Mass395.09
IUPAC Name4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSC(=C1C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C18H23N2O2S3/c1-23-18(14-2-4-16(24-14)19-6-10-21-11-7-19)15-3-5-17(25-15)20-8-12-22-13-9-20/h2-5H,6-13H2,1H3/q+1
InChIKeyZVHGDKCHXKGCPC-UHFFFAOYSA-N
XLogP3.36
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (CID 27026489) is 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is CSC(=C1C=CC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The InChIKey is ZVHGDKCHXKGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O2S3/c1-23-18(14-2-4-16(24-14)19-6-10-21-11-7-19)15-3-5-17(25-15)20-8-12-22-13-9-20/h2-5H,6-13H2,1H3/q+1.
What are the key properties of 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine has a molecular weight of 395.60 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[methylsulfanyl-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 27026489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).