N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C30H25BrN4O4S — CID 71967293

About N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 71967293) has the molecular formula C30H25BrN4O4S and a molecular weight of 617.53 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 71967293
• Molecular Formula: C30H25BrN4O4S
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.08
• IUPAC Name: N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: COc1cc(C=NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H25BrN4O4S/c1-19-3-8-22(9-4-19)24-17-40-29-28(24)30(37)35(18-32-29)15-27(36)34-33-14-21-7-12-25(26(13-21)38-2)39-16-20-5-10-23(31)11-6-20/h3-14,17-18H,15-16H2,1-2H3,(H,34,36)
• InChIKey: ZTDVNPCQRNQDAK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 71967293) is N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is COc1cc(C=NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is ZTDVNPCQRNQDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O4S/c1-19-3-8-22(9-4-19)24-17-40-29-28(24)30(37)35(18-32-29)15-27(36)34-33-14-21-7-12-25(26(13-21)38-2)39-16-20-5-10-23(31)11-6-20/h3-14,17-18H,15-16H2,1-2H3,(H,34,36).

What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[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-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 71967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).