4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine

C22H20ClN3OS — CID 91359103

IUPAC4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine
SMILESClc1ccc(-c2cc3c(s2)CN(c2ccc(N4CCOCC4)cc2)C=N3)cc1
InChIInChI=1S/C22H20ClN3OS/c23-17-3-1-16(2-4-17)21-13-20-22(28-21)14-26(15-24-20)19-7-5-18(6-8-19)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2
InChIKeyVPXXINYSPNFIJQ-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.59
Rot. Bonds3

About 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine

4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine (PubChem CID 91359103) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine
PubChem CID91359103
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine
SMILESClc1ccc(-c2cc3c(s2)CN(c2ccc(N4CCOCC4)cc2)C=N3)cc1
InChIInChI=1S/C22H20ClN3OS/c23-17-3-1-16(2-4-17)21-13-20-22(28-21)14-26(15-24-20)19-7-5-18(6-8-19)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2
InChIKeyVPXXINYSPNFIJQ-UHFFFAOYSA-N
XLogP5.59
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-Bis(4-chlorophenyl)-5-morpholin-4-ylthiophen-3-yl]morpholine
CID 135027861
4-[2-(4-Chlorophenyl)-1-benzothiophen-3-yl]morpholine
CID 16640365
6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 58851837
1-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]sulfanylpropan-2-ol
CID 91518895
N'-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 91578629

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine (CID 91359103) is 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine is Clc1ccc(-c2cc3c(s2)CN(c2ccc(N4CCOCC4)cc2)C=N3)cc1.
What is the InChIKey of 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine?
The InChIKey is VPXXINYSPNFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-17-3-1-16(2-4-17)21-13-20-22(28-21)14-26(15-24-20)19-7-5-18(6-8-19)25-9-11-27-12-10-25/h1-8,13,15H,9-12,14H2.
What are the key properties of 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine?
4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine has a molecular weight of 409.94 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-chlorophenyl)-4H-thieno[3,2-d]pyrimidin-3-yl]phenyl]morpholine is sourced from PubChem (CID 91359103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).