(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile

C21H16N4O3S — CID 7912496

IUPAC(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H16N4O3S/c22-12-14(8-5-7-13-6-1-3-10-16(13)25(27)28)19-23-20(26)18-15-9-2-4-11-17(15)29-21(18)24-19/h1,3,5-8,10H,2,4,9,11H2,(H,23,24,26)/b7-5+,14-8+
InChIKeyJPIAIAGFHCEQNQ-OSICMAOHSA-N
MW404.45 g/mol
LogP4.39
Rot. Bonds4

About (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile

(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile (PubChem CID 7912496) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile
PubChem CID7912496
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C21H16N4O3S/c22-12-14(8-5-7-13-6-1-3-10-16(13)25(27)28)19-23-20(26)18-15-9-2-4-11-17(15)29-21(18)24-19/h1,3,5-8,10H,2,4,9,11H2,(H,23,24,26)/b7-5+,14-8+
InChIKeyJPIAIAGFHCEQNQ-OSICMAOHSA-N
XLogP4.39
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile (CID 7912496) is (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile?
The InChIKey is JPIAIAGFHCEQNQ-OSICMAOHSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-12-14(8-5-7-13-6-1-3-10-16(13)25(27)28)19-23-20(26)18-15-9-2-4-11-17(15)29-21(18)24-19/h1,3,5-8,10H,2,4,9,11H2,(H,23,24,26)/b7-5+,14-8+.
What are the key properties of (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile?
(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile has a molecular weight of 404.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 7912496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).