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

C22H25N2O2S4+ — CID 27026571

IUPAC4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSc1ccc(C(=C2C=CC(=[N+]3CCOCC3)S2)c2ccc(N3CCOCC3)s2)s1
InChIInChI=1S/C22H25N2O2S4/c1-27-21-7-4-18(30-21)22(16-2-5-19(28-16)23-8-12-25-13-9-23)17-3-6-20(29-17)24-10-14-26-15-11-24/h2-7H,8-15H2,1H3/q+1
InChIKeyHXXOGONWYNONEO-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.87
Rot. Bonds4

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

4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (PubChem CID 27026571) has the molecular formula C22H25N2O2S4+ and a molecular weight of 477.72 g/mol. Its IUPAC name is 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
PubChem CID27026571
Molecular FormulaC22H25N2O2S4+
Molecular Weight477.72 g/mol
Exact Mass477.08
IUPAC Name4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSc1ccc(C(=C2C=CC(=[N+]3CCOCC3)S2)c2ccc(N3CCOCC3)s2)s1
InChIInChI=1S/C22H25N2O2S4/c1-27-21-7-4-18(30-21)22(16-2-5-19(28-16)23-8-12-25-13-9-23)17-3-6-20(29-17)24-10-14-26-15-11-24/h2-7H,8-15H2,1H3/q+1
InChIKeyHXXOGONWYNONEO-UHFFFAOYSA-N
XLogP4.87
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine (CID 27026571) is 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is CSc1ccc(C(=C2C=CC(=[N+]3CCOCC3)S2)c2ccc(N3CCOCC3)s2)s1.
What is the InChIKey of 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
The InChIKey is HXXOGONWYNONEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O2S4/c1-27-21-7-4-18(30-21)22(16-2-5-19(28-16)23-8-12-25-13-9-23)17-3-6-20(29-17)24-10-14-26-15-11-24/h2-7H,8-15H2,1H3/q+1.
What are the key properties of 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine?
4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine has a molecular weight of 477.72 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-methylsulfanylthiophen-2-yl)-(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 27026571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).