4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine

C22H19ClN4OS — CID 23606790

IUPAC4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
SMILESClc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26)
InChIKeyRGHKUOWEJDVUJA-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine

4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine (PubChem CID 23606790) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
PubChem CID23606790
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
SMILESClc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26)
InChIKeyRGHKUOWEJDVUJA-UHFFFAOYSA-N
XLogP5.19
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine (CID 23606790) is 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine is Clc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2.
What is the InChIKey of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The InChIKey is RGHKUOWEJDVUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26).
What are the key properties of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine has a molecular weight of 422.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine is sourced from PubChem (CID 23606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).