2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one

C26H26ClN5O3S — CID 164871304

About 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one

2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one (PubChem CID 164871304) has the molecular formula C26H26ClN5O3S and a molecular weight of 524.05 g/mol. Its IUPAC name is 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one
• PubChem CID: 164871304
• Molecular Formula: C26H26ClN5O3S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one
• SMILES: Cc1cnn(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@@H]4CN[C@@H](CO)C4)CCO5)c3s2)c(=O)c1
• InChI: InChI=1S/C26H26ClN5O3S/c1-15-6-24(34)32(30-11-15)13-19-10-22-26(36-19)20(2-3-28-22)21-7-16(27)8-23-25(21)31(4-5-35-23)18-9-17(14-33)29-12-18/h2-3,6-8,10-11,17-18,29,33H,4-5,9,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: AQDPFGJJMZQZGL-MSOLQXFVSA-N
• XLogP: 3.45
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one?

The IUPAC name of 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one (CID 164871304) is 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one.

What is the SMILES notation for 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one?

The canonical SMILES for 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one is Cc1cnn(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@@H]4CN[C@@H](CO)C4)CCO5)c3s2)c(=O)c1.

What is the InChIKey of 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one?

The InChIKey is AQDPFGJJMZQZGL-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H26ClN5O3S/c1-15-6-24(34)32(30-11-15)13-19-10-22-26(36-19)20(2-3-28-22)21-7-16(27)8-23-25(21)31(4-5-35-23)18-9-17(14-33)29-12-18/h2-3,6-8,10-11,17-18,29,33H,4-5,9,12-14H2,1H3/t17-,18+/m1/s1.

What are the key properties of 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one?

2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one has a molecular weight of 524.05 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[7-chloro-4-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 164871304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).