N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C30H25BrN4O4S — CID 71967302

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C30H25BrN4O4S/c1-19-26(22-11-7-4-8-12-22)27-29(40-19)32-18-35(30(27)37)16-25(36)34-33-15-21-13-23(31)28(24(14-21)38-2)39-17-20-9-5-3-6-10-20/h3-15,18H,16-17H2,1-2H3,(H,34,36)
InChIKeyZRGYMJFRBPIXBO-UHFFFAOYSA-N
MW617.53 g/mol
LogP5.93
Rot. Bonds9

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 71967302) has the molecular formula C30H25BrN4O4S and a molecular weight of 617.53 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID71967302
Molecular FormulaC30H25BrN4O4S
Molecular Weight617.53 g/mol
Exact Mass616.08
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C30H25BrN4O4S/c1-19-26(22-11-7-4-8-12-22)27-29(40-19)32-18-35(30(27)37)16-25(36)34-33-15-21-13-23(31)28(24(14-21)38-2)39-17-20-9-5-3-6-10-20/h3-15,18H,16-17H2,1-2H3,(H,34,36)
InChIKeyZRGYMJFRBPIXBO-UHFFFAOYSA-N
XLogP5.93
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.93
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-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864075
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-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1193608
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
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)-(2-fluorophenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864080
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864213
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-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204919
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 40825169

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 71967302) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(C=NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZRGYMJFRBPIXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O4S/c1-19-26(22-11-7-4-8-12-22)27-29(40-19)32-18-35(30(27)37)16-25(36)34-33-15-21-13-23(31)28(24(14-21)38-2)39-17-20-9-5-3-6-10-20/h3-15,18H,16-17H2,1-2H3,(H,34,36).
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 617.53 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 71967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).