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

C21H23N2O2S3+ — CID 27126662

IUPAC4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine
SMILESC1=CC(=[N+]2CCOCC2)SC1=C(c1cccs1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H23N2O2S3/c1-2-16(26-15-1)21(17-3-5-19(27-17)22-7-11-24-12-8-22)18-4-6-20(28-18)23-9-13-25-14-10-23/h1-6,15H,7-14H2/q+1
InChIKeyMNTSHGBJHZNAIM-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.15
Rot. Bonds3

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

4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine (PubChem CID 27126662) has the molecular formula C21H23N2O2S3+ and a molecular weight of 431.63 g/mol. Its IUPAC name is 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine
PubChem CID27126662
Molecular FormulaC21H23N2O2S3+
Molecular Weight431.63 g/mol
Exact Mass431.09
IUPAC Name4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine
SMILESC1=CC(=[N+]2CCOCC2)SC1=C(c1cccs1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H23N2O2S3/c1-2-16(26-15-1)21(17-3-5-19(27-17)22-7-11-24-12-8-22)18-4-6-20(28-18)23-9-13-25-14-10-23/h1-6,15H,7-14H2/q+1
InChIKeyMNTSHGBJHZNAIM-UHFFFAOYSA-N
XLogP4.15
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.15
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-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine (CID 27126662) is 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine is C1=CC(=[N+]2CCOCC2)SC1=C(c1cccs1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine?
The InChIKey is MNTSHGBJHZNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O2S3/c1-2-16(26-15-1)21(17-3-5-19(27-17)22-7-11-24-12-8-22)18-4-6-20(28-18)23-9-13-25-14-10-23/h1-6,15H,7-14H2/q+1.
What are the key properties of 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine?
4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine has a molecular weight of 431.63 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-morpholin-4-ium-4-ylidenethiophen-2-ylidene)-thiophen-2-ylmethyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 27126662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).