(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid

C28H25N5O3S — CID 68678886

About (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid

(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid (PubChem CID 68678886) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 68678886
• Molecular Formula: C28H25N5O3S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#C[C@@H]5CCCN5C(=O)O)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C28H25N5O3S/c1-17-4-2-5-21(14-17)32-27(34)31-20-10-7-18(8-11-20)23-16-37-25-19(15-30-26(29)24(23)25)9-12-22-6-3-13-33(22)28(35)36/h2,4-5,7-8,10-11,14-16,22H,3,6,13H2,1H3,(H2,29,30)(H,35,36)(H2,31,32,34)/t22-/m0/s1
• InChIKey: SEJDAFAVTDVEMB-QFIPXVFZSA-N
• XLogP: 5.99
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid (CID 68678886) is (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#C[C@@H]5CCCN5C(=O)O)cnc(N)c34)cc2)c1.

What is the InChIKey of (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid?

The InChIKey is SEJDAFAVTDVEMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-17-4-2-5-21(14-17)32-27(34)31-20-10-7-18(8-11-20)23-16-37-25-19(15-30-26(29)24(23)25)9-12-22-6-3-13-33(22)28(35)36/h2,4-5,7-8,10-11,14-16,22H,3,6,13H2,1H3,(H2,29,30)(H,35,36)(H2,31,32,34)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid has a molecular weight of 511.61 g/mol, XLogP of 5.99, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68678886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).