2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C21H18N4O3S — CID 135616086

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3c(O)ccc4ccccc34)c(=O)c2c1C
InChIInChI=1S/C21H18N4O3S/c1-12-13(2)29-20-19(12)21(28)25(11-22-20)10-18(27)24-23-9-16-15-6-4-3-5-14(15)7-8-17(16)26/h3-9,11,26H,10H2,1-2H3,(H,24,27)/b23-9+
InChIKeyQBNCWNQGVILTFJ-NUGSKGIGSA-N
MW406.47 g/mol
LogP3.08
Rot. Bonds4

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 135616086) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID135616086
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1sc2ncn(CC(=O)N/N=C/c3c(O)ccc4ccccc34)c(=O)c2c1C
InChIInChI=1S/C21H18N4O3S/c1-12-13(2)29-20-19(12)21(28)25(11-22-20)10-18(27)24-23-9-16-15-6-4-3-5-14(15)7-8-17(16)26/h3-9,11,26H,10H2,1-2H3,(H,24,27)/b23-9+
InChIKeyQBNCWNQGVILTFJ-NUGSKGIGSA-N
XLogP3.08
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6864140
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-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135704591
N-[(3,4-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1193592
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
1-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135532991
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
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-(4-phenyldiazenylphenyl)acetamide
CID 7629831
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864080
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 135616086) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is Cc1sc2ncn(CC(=O)N/N=C/c3c(O)ccc4ccccc34)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is QBNCWNQGVILTFJ-NUGSKGIGSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-13(2)29-20-19(12)21(28)25(11-22-20)10-18(27)24-23-9-16-15-6-4-3-5-14(15)7-8-17(16)26/h3-9,11,26H,10H2,1-2H3,(H,24,27)/b23-9+.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 135616086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).