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

C26H26N4O4S — CID 6864133

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H26N4O4S/c1-16-5-7-19(8-6-16)14-34-21-10-9-20(11-22(21)33-4)12-28-29-23(31)13-30-15-27-25-24(26(30)32)17(2)18(3)35-25/h5-12,15H,13-14H2,1-4H3,(H,29,31)/b28-12+
InChIKeyYECPSQDWCBFCSR-KVSWJAHQSA-N
MW490.59 g/mol
LogP4.12
Rot. Bonds8

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

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6864133) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID6864133
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H26N4O4S/c1-16-5-7-19(8-6-16)14-34-21-10-9-20(11-22(21)33-4)12-28-29-23(31)13-30-15-27-25-24(26(30)32)17(2)18(3)35-25/h5-12,15H,13-14H2,1-4H3,(H,29,31)/b28-12+
InChIKeyYECPSQDWCBFCSR-KVSWJAHQSA-N
XLogP4.12
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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)-(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871041
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864291
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 71967293
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864213
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
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7905305
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7905300
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864075

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 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) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is YECPSQDWCBFCSR-KVSWJAHQSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-16-5-7-19(8-6-16)14-34-21-10-9-20(11-22(21)33-4)12-28-29-23(31)13-30-15-27-25-24(26(30)32)17(2)18(3)35-25/h5-12,15H,13-14H2,1-4H3,(H,29,31)/b28-12+.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 490.59 g/mol, XLogP of 4.12, 8 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)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6864133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).