(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

C20H15ClN2O2S — CID 28862291

IUPAC(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1cccs1)C(=O)N2Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN2O2S/c21-14-4-1-3-13(9-14)12-23-17-7-6-15(22)10-18(17)25-19(20(23)24)11-16-5-2-8-26-16/h1-11H,12,22H2/b19-11+
InChIKeyVFNRLRQZPWYFTP-YBFXNURJSA-N
MW382.87 g/mol
LogP4.95
Rot. Bonds3

About (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862291) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862291
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)O/C(=C/c1cccs1)C(=O)N2Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClN2O2S/c21-14-4-1-3-13(9-14)12-23-17-7-6-15(22)10-18(17)25-19(20(23)24)11-16-5-2-8-26-16/h1-11H,12,22H2/b19-11+
InChIKeyVFNRLRQZPWYFTP-YBFXNURJSA-N
XLogP4.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862516
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
(2E)-6-amino-4-prop-2-enyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862352
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862329
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862350
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
2-[(2E)-6-amino-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862367
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
5-amino-1-benzylindole-2,3-dione
CID 53306407

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862291) is (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)O/C(=C/c1cccs1)C(=O)N2Cc1cccc(Cl)c1.
What is the InChIKey of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is VFNRLRQZPWYFTP-YBFXNURJSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-14-4-1-3-13(9-14)12-23-17-7-6-15(22)10-18(17)25-19(20(23)24)11-16-5-2-8-26-16/h1-11H,12,22H2/b19-11+.
What are the key properties of (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 382.87 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).