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

C17H15N5O4S — CID 6864128

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C
InChIInChI=1S/C17H15N5O4S/c1-10-11(2)27-16-15(10)17(24)21(9-18-16)8-14(23)20-19-7-12-3-5-13(6-4-12)22(25)26/h3-7,9H,8H2,1-2H3,(H,20,23)/b19-7+
InChIKeyHOIJZJHCQIYYIC-FBCYGCLPSA-N
MW385.41 g/mol
LogP2.13
Rot. Bonds5

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

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 6864128) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID6864128
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C
InChIInChI=1S/C17H15N5O4S/c1-10-11(2)27-16-15(10)17(24)21(9-18-16)8-14(23)20-19-7-12-3-5-13(6-4-12)22(25)26/h3-7,9H,8H2,1-2H3,(H,20,23)/b19-7+
InChIKeyHOIJZJHCQIYYIC-FBCYGCLPSA-N
XLogP2.13
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135704591
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-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1193592
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864207
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
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6864140
N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7885753
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27324232

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 6864128) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1sc2ncn(CC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is HOIJZJHCQIYYIC-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-10-11(2)27-16-15(10)17(24)21(9-18-16)8-14(23)20-19-7-12-3-5-13(6-4-12)22(25)26/h3-7,9H,8H2,1-2H3,(H,20,23)/b19-7+.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 385.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6864128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).