5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide

C27H23BrN6OS2 — CID 67041024

About 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide

5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide (PubChem CID 67041024) has the molecular formula C27H23BrN6OS2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
• PubChem CID: 67041024
• Molecular Formula: C27H23BrN6OS2
• Molecular Weight: 591.56 g/mol
• Exact Mass: 590.06
• IUPAC Name: 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4cccc(Br)c4)sc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C27H23BrN6OS2/c1-15(2)21-11-10-20-24(33-21)30-14-31-25(20)34-22-13-23(26(35)32-18-5-3-4-16(28)12-18)37-27(22)36-19-8-6-17(29)7-9-19/h3-15H,29H2,1-2H3,(H,32,35)(H,30,31,33,34)
• InChIKey: HTQAWKVKKQSFSN-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide?

The IUPAC name of 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide (CID 67041024) is 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide.

What is the SMILES notation for 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide?

The canonical SMILES for 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4cccc(Br)c4)sc3Sc3ccc(N)cc3)ncnc2n1.

What is the InChIKey of 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide?

The InChIKey is HTQAWKVKKQSFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN6OS2/c1-15(2)21-11-10-20-24(33-21)30-14-31-25(20)34-22-13-23(26(35)32-18-5-3-4-16(28)12-18)37-27(22)36-19-8-6-17(29)7-9-19/h3-15H,29H2,1-2H3,(H,32,35)(H,30,31,33,34).

What are the key properties of 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide?

5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide has a molecular weight of 591.56 g/mol, XLogP of 7.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)sulfanyl-N-(3-bromophenyl)-4-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 67041024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).