(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one

C17H14FN5O2S — CID 169263808

IUPAC(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one
SMILESCO/N=C1\c2cc(F)ccc2-n2c1nc1cc(CNSN)ccc1c2=O
InChIInChI=1S/C17H14FN5O2S/c1-25-22-15-12-7-10(18)3-5-14(12)23-16(15)21-13-6-9(8-20-26-19)2-4-11(13)17(23)24/h2-7,20H,8,19H2,1H3/b22-15+
InChIKeyZFSZJWPLCKMJOV-PXLXIMEGSA-N
MW371.40 g/mol
LogP1.85
Rot. Bonds4

About (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one

(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one (PubChem CID 169263808) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one
PubChem CID169263808
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one
SMILESCO/N=C1\c2cc(F)ccc2-n2c1nc1cc(CNSN)ccc1c2=O
InChIInChI=1S/C17H14FN5O2S/c1-25-22-15-12-7-10(18)3-5-14(12)23-16(15)21-13-6-9(8-20-26-19)2-4-11(13)17(23)24/h2-7,20H,8,19H2,1H3/b22-15+
InChIKeyZFSZJWPLCKMJOV-PXLXIMEGSA-N
XLogP1.85
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one?
The IUPAC name of (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one (CID 169263808) is (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one?
The canonical SMILES for (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one is CO/N=C1\c2cc(F)ccc2-n2c1nc1cc(CNSN)ccc1c2=O.
What is the InChIKey of (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one?
The InChIKey is ZFSZJWPLCKMJOV-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c1-25-22-15-12-7-10(18)3-5-14(12)23-16(15)21-13-6-9(8-20-26-19)2-4-11(13)17(23)24/h2-7,20H,8,19H2,1H3/b22-15+.
What are the key properties of (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one?
(6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one has a molecular weight of 371.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-[(aminosulfanylamino)methyl]-8-fluoro-6-methoxyiminoindolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 169263808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).