(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C23H19N3O7S — CID 55424804

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCc4cc([N+](=O)[O-])ccc4OC)c(=O)c3s2)cc1
InChIInChI=1S/C23H19N3O7S/c1-31-17-6-3-14(4-7-17)20-10-18-22(34-20)23(28)25(13-24-18)11-21(27)33-12-15-9-16(26(29)30)5-8-19(15)32-2/h3-10,13H,11-12H2,1-2H3
InChIKeyYMYXLPGIASFWCZ-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.79
Rot. Bonds8

About (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 55424804) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID55424804
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCc4cc([N+](=O)[O-])ccc4OC)c(=O)c3s2)cc1
InChIInChI=1S/C23H19N3O7S/c1-31-17-6-3-14(4-7-17)20-10-18-22(34-20)23(28)25(13-24-18)11-21(27)33-12-15-9-16(26(29)30)5-8-19(15)32-2/h3-10,13H,11-12H2,1-2H3
InChIKeyYMYXLPGIASFWCZ-UHFFFAOYSA-N
XLogP3.79
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 55414172
(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 37170753
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 55424899
3-(3-hydroxypropyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 110892016
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 17403488
N-butyl-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 51582557
N-(2-ethylphenyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 7636955
N-(4-bromophenyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 55412333
6-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 51582551
2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7636682
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 7636710
N-(cyclohexylmethyl)-2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 55409251

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 55424804) is (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is COc1ccc(-c2cc3ncn(CC(=O)OCc4cc([N+](=O)[O-])ccc4OC)c(=O)c3s2)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is YMYXLPGIASFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-31-17-6-3-14(4-7-17)20-10-18-22(34-20)23(28)25(13-24-18)11-21(27)33-12-15-9-16(26(29)30)5-8-19(15)32-2/h3-10,13H,11-12H2,1-2H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 481.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 55424804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).