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

C17H15ClN4O4S — CID 41251966

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C17H15ClN4O4S/c1-20(9-11-8-12(22(25)26)2-3-14(11)18)15(23)4-6-21-10-19-16-13(17(21)24)5-7-27-16/h2-3,5,7-8,10H,4,6,9H2,1H3
InChIKeyQKUNGXLKWSKBNA-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.07
Rot. Bonds6

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

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 41251966) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID41251966
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C17H15ClN4O4S/c1-20(9-11-8-12(22(25)26)2-3-14(11)18)15(23)4-6-21-10-19-16-13(17(21)24)5-7-27-16/h2-3,5,7-8,10H,4,6,9H2,1H3
InChIKeyQKUNGXLKWSKBNA-UHFFFAOYSA-N
XLogP3.07
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.07
H-Bond Donors ≤ 50
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-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017399
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29467754
N-(3-hydroxybutyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111695480
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26065396
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134004002
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
N-(1-aminopropan-2-yl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119584978
N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 16962059
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 75441943
N-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 41251966) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is QKUNGXLKWSKBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-20(9-11-8-12(22(25)26)2-3-14(11)18)15(23)4-6-21-10-19-16-13(17(21)24)5-7-27-16/h2-3,5,7-8,10H,4,6,9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 406.85 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 41251966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).