N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C17H14Cl2N4O2S — CID 1193592

IUPACN-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)NN=Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C17H14Cl2N4O2S/c1-9-10(2)26-16-15(9)17(25)23(8-20-16)7-14(24)22-21-6-11-3-4-12(18)13(19)5-11/h3-6,8H,7H2,1-2H3,(H,22,24)
InChIKeyJPGIKCOINCCCAC-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.53
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 1193592) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID1193592
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC NameN-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)NN=Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C17H14Cl2N4O2S/c1-9-10(2)26-16-15(9)17(25)23(8-20-16)7-14(24)22-21-6-11-3-4-12(18)13(19)5-11/h3-6,8H,7H2,1-2H3,(H,22,24)
InChIKeyJPGIKCOINCCCAC-UHFFFAOYSA-N
XLogP3.53
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135704591
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871041
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6864133
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135616086
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864075
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6864140
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864092
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864080
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 1193592) is N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2ncn(CC(=O)NN=Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1C.
What is the InChIKey of N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is JPGIKCOINCCCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-9-10(2)26-16-15(9)17(25)23(8-20-16)7-14(24)22-21-6-11-3-4-12(18)13(19)5-11/h3-6,8H,7H2,1-2H3,(H,22,24).
What are the key properties of N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 409.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 1193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).