2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H17N3O4S — CID 4770690

IUPAC2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C20H17N3O4S/c24-19-17-12-6-2-4-8-16(12)28-20(17)22-18(21-19)15-10-9-14(27-15)11-5-1-3-7-13(11)23(25)26/h1,3,5,7,9-10,18,22H,2,4,6,8H2,(H,21,24)
InChIKeyXOYORZDGAOSVFZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.65
Rot. Bonds3

About 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4770690) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4770690
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C20H17N3O4S/c24-19-17-12-6-2-4-8-16(12)28-20(17)22-18(21-19)15-10-9-14(27-15)11-5-1-3-7-13(11)23(25)26/h1,3,5,7,9-10,18,22H,2,4,6,8H2,(H,21,24)
InChIKeyXOYORZDGAOSVFZ-UHFFFAOYSA-N
XLogP4.65
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4770690) is 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)Nc2sc3c(c21)CCCC3.
What is the InChIKey of 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XOYORZDGAOSVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-19-17-12-6-2-4-8-16(12)28-20(17)22-18(21-19)15-10-9-14(27-15)11-5-1-3-7-13(11)23(25)26/h1,3,5,7,9-10,18,22H,2,4,6,8H2,(H,21,24).
What are the key properties of 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 395.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4770690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).