N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

C17H14ClN5O4S — CID 42995693

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1sc2nc(CC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14ClN5O4S/c1-8-9(2)28-17-15(8)16(25)20-13(21-17)6-14(24)22-19-7-10-3-4-11(18)12(5-10)23(26)27/h3-5,7H,6H2,1-2H3,(H,22,24)(H,20,21,25)/b19-7+
InChIKeyZQNJDDJQXZMODU-FBCYGCLPSA-N
MW419.85 g/mol
LogP2.86
Rot. Bonds5

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (PubChem CID 42995693) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
PubChem CID42995693
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1sc2nc(CC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14ClN5O4S/c1-8-9(2)28-17-15(8)16(25)20-13(21-17)6-14(24)22-19-7-10-3-4-11(18)12(5-10)23(26)27/h3-5,7H,6H2,1-2H3,(H,22,24)(H,20,21,25)/b19-7+
InChIKeyZQNJDDJQXZMODU-FBCYGCLPSA-N
XLogP2.86
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 55352687
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 9177265
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177248
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511668
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 25247253
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (CID 42995693) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is Cc1sc2nc(CC(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The InChIKey is ZQNJDDJQXZMODU-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c1-8-9(2)28-17-15(8)16(25)20-13(21-17)6-14(24)22-19-7-10-3-4-11(18)12(5-10)23(26)27/h3-5,7H,6H2,1-2H3,(H,22,24)(H,20,21,25)/b19-7+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide has a molecular weight of 419.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 42995693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).