2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H19N3O3S — CID 28888268

IUPAC2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C23H19N3O3S/c27-22-21-19(17-8-7-15-3-1-2-4-16(15)12-17)13-30-23(21)25-20(24-22)11-14-5-9-18(10-6-14)26(28)29/h5-10,12-13H,1-4,11H2,(H,24,25,27)
InChIKeyOPHQLAQLANCMBC-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.03
Rot. Bonds4

About 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28888268) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28888268
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C23H19N3O3S/c27-22-21-19(17-8-7-15-3-1-2-4-16(15)12-17)13-30-23(21)25-20(24-22)11-14-5-9-18(10-6-14)26(28)29/h5-10,12-13H,1-4,11H2,(H,24,25,27)
InChIKeyOPHQLAQLANCMBC-UHFFFAOYSA-N
XLogP5.03
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28888268) is 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccc4c(c3)CCCC4)c12.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OPHQLAQLANCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-22-21-19(17-8-7-15-3-1-2-4-16(15)12-17)13-30-23(21)25-20(24-22)11-14-5-9-18(10-6-14)26(28)29/h5-10,12-13H,1-4,11H2,(H,24,25,27).
What are the key properties of 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28888268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).