N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H23N5O6S — CID 4999290

IUPACN-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C22H23N5O6S/c1-13-18-21(23-12-26(22(18)30)11-17(28)25-8-4-3-5-9-25)34-19(13)20(29)24-15-10-14(27(31)32)6-7-16(15)33-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,24,29)
InChIKeyRSZWFPKGGVHIEU-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.95
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4999290) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4999290
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC NameN-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C
InChIInChI=1S/C22H23N5O6S/c1-13-18-21(23-12-26(22(18)30)11-17(28)25-8-4-3-5-9-25)34-19(13)20(29)24-15-10-14(27(31)32)6-7-16(15)33-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,24,29)
InChIKeyRSZWFPKGGVHIEU-UHFFFAOYSA-N
XLogP2.95
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3629716
N-(3-methoxyphenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345881
N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
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-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5068304
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40862663
N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3420294

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RSZWFPKGGVHIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-13-18-21(23-12-26(22(18)30)11-17(28)25-8-4-3-5-9-25)34-19(13)20(29)24-15-10-14(27(31)32)6-7-16(15)33-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,24,29).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4999290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).