3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C₂₂H₂₆ClN₅OS — CID 155549477

About 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155549477) has the molecular formula C₂₂H₂₆ClN₅OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 155549477
• Molecular Formula: C₂₂H₂₆ClN₅OS
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.15
• IUPAC Name: 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
• InChI: InChI=1S/C22H26ClN5OS/c1-13-3-5-16-19(24)20(30-22(16)27-13)21(29)26-9-7-14-4-6-18(17(23)11-14)28-10-8-15(12-28)25-2/h3-6,11,15,25H,7-10,12,24H2,1-2H3,(H,26,29)/t15-/m0/s1
• InChIKey: LVJCIECXNXBMIJ-HNNXBMFYSA-N
• XLogP: 3.61
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155549477) is 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1.

What is the InChIKey of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is LVJCIECXNXBMIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-13-3-5-16-19(24)20(30-22(16)27-13)21(29)26-9-7-14-4-6-18(17(23)11-14)28-10-8-15(12-28)25-2/h3-6,11,15,25H,7-10,12,24H2,1-2H3,(H,26,29)/t15-/m0/s1.

What are the key properties of 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[3-chloro-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155549477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155549477 — identifiers, structure, computed properties (public domain)

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