2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide

C23H20N4O5S — CID 12005010

IUPAC2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1
InChIInChI=1S/C23H20N4O5S/c28-20(24-11-9-16-5-2-1-3-6-16)15-26-22(29)21-19(10-12-33-21)25(23(26)30)14-17-7-4-8-18(13-17)27(31)32/h1-8,10,12-13H,9,11,14-15H2,(H,24,28)
InChIKeyYOBUPUBSEIHJPN-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.54
Rot. Bonds8

About 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide

2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 12005010) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
PubChem CID12005010
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1
InChIInChI=1S/C23H20N4O5S/c28-20(24-11-9-16-5-2-1-3-6-16)15-26-22(29)21-19(10-12-33-21)25(23(26)30)14-17-7-4-8-18(13-17)27(31)32/h1-8,10,12-13H,9,11,14-15H2,(H,24,28)
InChIKeyYOBUPUBSEIHJPN-UHFFFAOYSA-N
XLogP2.54
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide (CID 12005010) is 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide is O=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1.
What is the InChIKey of 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is YOBUPUBSEIHJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-20(24-11-9-16-5-2-1-3-6-16)15-26-22(29)21-19(10-12-33-21)25(23(26)30)14-17-7-4-8-18(13-17)27(31)32/h1-8,10,12-13H,9,11,14-15H2,(H,24,28).
What are the key properties of 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 464.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 12005010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).