N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C20H12ClFN4O4S — CID 1182114

IUPACN-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESO=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H12ClFN4O4S/c21-15-7-12(4-5-16(15)22)24-17(27)8-25-10-23-19-18(20(25)28)14(9-31-19)11-2-1-3-13(6-11)26(29)30/h1-7,9-10H,8H2,(H,24,27)
InChIKeyGUZIEFXIHWQLPI-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.46
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 1182114) has the molecular formula C20H12ClFN4O4S and a molecular weight of 458.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID1182114
Molecular FormulaC20H12ClFN4O4S
Molecular Weight458.86 g/mol
Exact Mass458.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESO=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H12ClFN4O4S/c21-15-7-12(4-5-16(15)22)24-17(27)8-25-10-23-19-18(20(25)28)14(9-31-19)11-2-1-3-13(6-11)26(29)30/h1-7,9-10H,8H2,(H,24,27)
InChIKeyGUZIEFXIHWQLPI-UHFFFAOYSA-N
XLogP4.46
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913571
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913683
N-(3-chloro-4-methylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 29110315
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
N-(3,4-dichlorophenyl)-2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40873340
N-naphthalen-2-yl-2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 40913536
N-(3-fluoro-4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629207
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 40883304
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 40915700

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 1182114) is N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is GUZIEFXIHWQLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O4S/c21-15-7-12(4-5-16(15)22)24-17(27)8-25-10-23-19-18(20(25)28)14(9-31-19)11-2-1-3-13(6-11)26(29)30/h1-7,9-10H,8H2,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 458.86 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 1182114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).