3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H17FN4O5S — CID 3629716

IUPAC3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C
InChIInChI=1S/C22H17FN4O5S/c1-12-18-21(24-11-26(22(18)29)10-13-4-3-5-14(23)8-13)33-19(12)20(28)25-16-9-15(27(30)31)6-7-17(16)32-2/h3-9,11H,10H2,1-2H3,(H,25,28)
InChIKeyUGWREKUAPZJJRX-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.12
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3629716) has the molecular formula C22H17FN4O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3629716
Molecular FormulaC22H17FN4O5S
Molecular Weight468.47 g/mol
Exact Mass468.09
IUPAC Name3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C
InChIInChI=1S/C22H17FN4O5S/c1-12-18-21(24-11-26(22(18)29)10-13-4-3-5-14(23)8-13)33-19(12)20(28)25-16-9-15(27(30)31)6-7-17(16)32-2/h3-9,11H,10H2,1-2H3,(H,25,28)
InChIKeyUGWREKUAPZJJRX-UHFFFAOYSA-N
XLogP4.12
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.12
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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Related Compounds

3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
3-benzyl-N-(2-hydroxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499659
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4999290
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 1078304
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3629716) is 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UGWREKUAPZJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5S/c1-12-18-21(24-11-26(22(18)29)10-13-4-3-5-14(23)8-13)33-19(12)20(28)25-16-9-15(27(30)31)6-7-17(16)32-2/h3-9,11H,10H2,1-2H3,(H,25,28).
What are the key properties of 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3629716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).