(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C26H28N6O5S — CID 73346081

IUPAC(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(C2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N6O5S/c33-31(34)21-6-4-19(5-7-21)24-23-17-30(9-8-29-10-12-37-13-11-29)16-20(25(23)28-26(38)27-24)14-18-2-1-3-22(15-18)32(35)36/h1-7,14-15,24H,8-13,16-17H2,(H2,27,28,38)/b20-14+
InChIKeyIMROSJFJTFKOFI-XSFVSMFZSA-N
MW536.61 g/mol
LogP3.01
Rot. Bonds7

About (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 73346081) has the molecular formula C26H28N6O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID73346081
Molecular FormulaC26H28N6O5S
Molecular Weight536.61 g/mol
Exact Mass536.18
IUPAC Name(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(C2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H28N6O5S/c33-31(34)21-6-4-19(5-7-21)24-23-17-30(9-8-29-10-12-37-13-11-29)16-20(25(23)28-26(38)27-24)14-18-2-1-3-22(15-18)32(35)36/h1-7,14-15,24H,8-13,16-17H2,(H2,27,28,38)/b20-14+
InChIKeyIMROSJFJTFKOFI-XSFVSMFZSA-N
XLogP3.01
TPSA126.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 102404638
(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 92537793
(E)-5-morpholin-4-yl-1-(3-nitrophenyl)pent-1-en-3-one
CID 12842153
4-[(6E)-6-[(3-nitrophenyl)methylidene]cyclohexen-1-yl]morpholine
CID 82022973
3-morpholin-4-yl-N'-[3-(3-nitrophenyl)prop-2-enoyl]propanehydrazide
CID 3887440
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 3106077
(4E)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 5290483
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280

Frequently Asked Questions

What is the IUPAC name of (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 73346081) is (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is O=[N+]([O-])c1ccc(C2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is IMROSJFJTFKOFI-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H28N6O5S/c33-31(34)21-6-4-19(5-7-21)24-23-17-30(9-8-29-10-12-37-13-11-29)16-20(25(23)28-26(38)27-24)14-18-2-1-3-22(15-18)32(35)36/h1-7,14-15,24H,8-13,16-17H2,(H2,27,28,38)/b20-14+.
What are the key properties of (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 536.61 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 73346081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).