8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one

C33H32N4O3S — CID 178116118

IUPAC8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
SMILESN/C=C(\C=N\CCN1CCC1)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H32N4O3S/c34-20-23(21-35-10-13-36-11-3-12-36)22-8-9-30-28(18-22)26-6-2-5-25(33(26)41-30)24-4-1-7-27-29(38)19-31(40-32(24)27)37-14-16-39-17-15-37/h1-2,4-9,18-21H,3,10-17,34H2/b23-20+,35-21+
InChIKeyLKAMBLSTYWHGQH-CIIHAJFOSA-N
MW564.71 g/mol
LogP5.74
Rot. Bonds7

About 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one

8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one (PubChem CID 178116118) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
PubChem CID178116118
Molecular FormulaC33H32N4O3S
Molecular Weight564.71 g/mol
Exact Mass564.22
IUPAC Name8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
SMILESN/C=C(\C=N\CCN1CCC1)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1
InChIInChI=1S/C33H32N4O3S/c34-20-23(21-35-10-13-36-11-3-12-36)22-8-9-30-28(18-22)26-6-2-5-25(33(26)41-30)24-4-1-7-27-29(38)19-31(40-32(24)27)37-14-16-39-17-15-37/h1-2,4-9,18-21H,3,10-17,34H2/b23-20+,35-21+
InChIKeyLKAMBLSTYWHGQH-CIIHAJFOSA-N
XLogP5.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one (CID 178116118) is 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one is N/C=C(\C=N\CCN1CCC1)c1ccc2sc3c(-c4cccc5c(=O)cc(N6CCOCC6)oc45)cccc3c2c1.
What is the InChIKey of 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
The InChIKey is LKAMBLSTYWHGQH-CIIHAJFOSA-N. The full InChI is InChI=1S/C33H32N4O3S/c34-20-23(21-35-10-13-36-11-3-12-36)22-8-9-30-28(18-22)26-6-2-5-25(33(26)41-30)24-4-1-7-27-29(38)19-31(40-32(24)27)37-14-16-39-17-15-37/h1-2,4-9,18-21H,3,10-17,34H2/b23-20+,35-21+.
What are the key properties of 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one?
8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one has a molecular weight of 564.71 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[(Z)-1-amino-3-[2-(azetidin-1-yl)ethylimino]prop-1-en-2-yl]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 178116118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).