N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C21H17N5O4S — CID 118712232

IUPACN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1OC
InChIInChI=1S/C21H17N5O4S/c1-29-17-8-3-13(9-18(17)30-2)10-24-25-20-19-16(11-31-21(19)23-12-22-20)14-4-6-15(7-5-14)26(27)28/h3-12H,1-2H3,(H,22,23,25)/b24-10-
InChIKeyDPUQXCWHDWNLCA-VROXFSQNSA-N
MW435.47 g/mol
LogP4.73
Rot. Bonds7

About N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118712232) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID118712232
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1OC
InChIInChI=1S/C21H17N5O4S/c1-29-17-8-3-13(9-18(17)30-2)10-24-25-20-19-16(11-31-21(19)23-12-22-20)14-4-6-15(7-5-14)26(27)28/h3-12H,1-2H3,(H,22,23,25)/b24-10-
InChIKeyDPUQXCWHDWNLCA-VROXFSQNSA-N
XLogP4.73
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 118712232) is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(/C=N\Nc2ncnc3scc(-c4ccc([N+](=O)[O-])cc4)c23)cc1OC.
What is the InChIKey of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DPUQXCWHDWNLCA-VROXFSQNSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-29-17-8-3-13(9-18(17)30-2)10-24-25-20-19-16(11-31-21(19)23-12-22-20)14-4-6-15(7-5-14)26(27)28/h3-12H,1-2H3,(H,22,23,25)/b24-10-.
What are the key properties of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 435.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118712232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).