4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine

C22H20ClN3OS — CID 139219737

IUPAC4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine
SMILESClc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCSc2ccccc2-3)cc1
InChIInChI=1S/C22H20ClN3OS/c23-16-7-5-15(6-8-16)21-24-20-17-3-1-2-4-19(17)28-14-9-18(20)22(25-21)26-10-12-27-13-11-26/h1-8H,9-14H2
InChIKeyQIKVSDBRIQNVPH-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.95
Rot. Bonds2

About 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine

4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine (PubChem CID 139219737) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine
PubChem CID139219737
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine
SMILESClc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCSc2ccccc2-3)cc1
InChIInChI=1S/C22H20ClN3OS/c23-16-7-5-15(6-8-16)21-24-20-17-3-1-2-4-19(17)28-14-9-18(20)22(25-21)26-10-12-27-13-11-26/h1-8H,9-14H2
InChIKeyQIKVSDBRIQNVPH-UHFFFAOYSA-N
XLogP4.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine (CID 139219737) is 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine is Clc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCSc2ccccc2-3)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is QIKVSDBRIQNVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-16-7-5-15(6-8-16)21-24-20-17-3-1-2-4-19(17)28-14-9-18(20)22(25-21)26-10-12-27-13-11-26/h1-8H,9-14H2.
What are the key properties of 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine?
4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 409.94 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 139219737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).