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

C19H14N4O3S — CID 5108769

IUPAC3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H14N4O3S/c20-10-12(8-11-4-3-5-13(9-11)23(25)26)17-21-18(24)16-14-6-1-2-7-15(14)27-19(16)22-17/h3-5,8-9H,1-2,6-7H2,(H,21,22,24)
InChIKeySQEZPBPVWVXYNP-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.84
Rot. Bonds3

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

3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 5108769) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
PubChem CID5108769
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H14N4O3S/c20-10-12(8-11-4-3-5-13(9-11)23(25)26)17-21-18(24)16-14-6-1-2-7-15(14)27-19(16)22-17/h3-5,8-9H,1-2,6-7H2,(H,21,22,24)
InChIKeySQEZPBPVWVXYNP-UHFFFAOYSA-N
XLogP3.84
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 5108769) is 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is N#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is SQEZPBPVWVXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c20-10-12(8-11-4-3-5-13(9-11)23(25)26)17-21-18(24)16-14-6-1-2-7-15(14)27-19(16)22-17/h3-5,8-9H,1-2,6-7H2,(H,21,22,24).
What are the key properties of 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 378.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5108769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).