N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

C20H22N4O4S — CID 9177323

IUPACN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-10-12(3)29-20-18(10)19(26)21-16(22-20)9-17(25)24-23-11(2)13-6-7-14(27-4)15(8-13)28-5/h6-8H,9H2,1-5H3,(H,24,25)(H,21,22,26)/b23-11-
InChIKeyRMBUJRMYPVHOPX-KSEXSDGBSA-N
MW414.49 g/mol
LogP2.70
Rot. Bonds6

About N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (PubChem CID 9177323) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
PubChem CID9177323
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-10-12(3)29-20-18(10)19(26)21-16(22-20)9-17(25)24-23-11(2)13-6-7-14(27-4)15(8-13)28-5/h6-8H,9H2,1-5H3,(H,24,25)(H,21,22,26)/b23-11-
InChIKeyRMBUJRMYPVHOPX-KSEXSDGBSA-N
XLogP2.70
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (CID 9177323) is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is COc1ccc(/C(C)=N\NC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The InChIKey is RMBUJRMYPVHOPX-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-10-12(3)29-20-18(10)19(26)21-16(22-20)9-17(25)24-23-11(2)13-6-7-14(27-4)15(8-13)28-5/h6-8H,9H2,1-5H3,(H,24,25)(H,21,22,26)/b23-11-.
What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide has a molecular weight of 414.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 9177323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).