propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

C23H19N3O5S — CID 40842662

IUPACpropan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1cccc(Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)c1
InChIInChI=1S/C23H19N3O5S/c1-14(2)31-23(28)17-7-3-5-15(9-17)11-25-13-24-21-20(22(25)27)19(12-32-21)16-6-4-8-18(10-16)26(29)30/h3-10,12-14H,11H2,1-2H3
InChIKeySSFOJVLAFAVLKD-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.65
Rot. Bonds6

About propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate

propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 40842662) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID40842662
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Namepropan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1cccc(Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)c1
InChIInChI=1S/C23H19N3O5S/c1-14(2)31-23(28)17-7-3-5-15(9-17)11-25-13-24-21-20(22(25)27)19(12-32-21)16-6-4-8-18(10-16)26(29)30/h3-10,12-14H,11H2,1-2H3
InChIKeySSFOJVLAFAVLKD-UHFFFAOYSA-N
XLogP4.65
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
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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Related Compounds

5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640
N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913571
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913683
propan-2-yl 4-[[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40873451
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 40915700
propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883667
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 40842662) is propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is CC(C)OC(=O)c1cccc(Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)c1.
What is the InChIKey of propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is SSFOJVLAFAVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-14(2)31-23(28)17-7-3-5-15(9-17)11-25-13-24-21-20(22(25)27)19(12-32-21)16-6-4-8-18(10-16)26(29)30/h3-10,12-14H,11H2,1-2H3.
What are the key properties of propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate?
propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 449.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 40842662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).