1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea

C24H20Cl2N6O2S — CID 141467364

About 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea

1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 141467364) has the molecular formula C24H20Cl2N6O2S and a molecular weight of 527.44 g/mol. Its IUPAC name is 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 141467364
• Molecular Formula: C24H20Cl2N6O2S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.07
• IUPAC Name: 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea
• SMILES: NC(=O)N(/N=C/c1cccc(Cl)c1Cl)c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1
• InChI: InChI=1S/C24H20Cl2N6O2S/c25-18-3-1-2-16(20(18)26)14-28-32(24(27)33)17-6-4-15(5-7-17)22-29-19-8-13-35-21(19)23(30-22)31-9-11-34-12-10-31/h1-8,13-14H,9-12H2,(H2,27,33)/b28-14+
• InChIKey: TUIQSHZLTVXZRD-CCVNUDIWSA-N
• XLogP: 5.42
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea (CID 141467364) is 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea?

The canonical SMILES for 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea is NC(=O)N(/N=C/c1cccc(Cl)c1Cl)c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1.

What is the InChIKey of 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea?

The InChIKey is TUIQSHZLTVXZRD-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H20Cl2N6O2S/c25-18-3-1-2-16(20(18)26)14-28-32(24(27)33)17-6-4-15(5-7-17)22-29-19-8-13-35-21(19)23(30-22)31-9-11-34-12-10-31/h1-8,13-14H,9-12H2,(H2,27,33)/b28-14+.

What are the key properties of 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea?

1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 527.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 141467364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).