(3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate

C40H45ClN8O13S2 — CID 165049093

About (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate

(3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 165049093) has the molecular formula C40H45ClN8O13S2 and a molecular weight of 945.43 g/mol. Its IUPAC name is (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
• PubChem CID: 165049093
• Molecular Formula: C40H45ClN8O13S2
• Molecular Weight: 945.43 g/mol
• Exact Mass: 944.22
• IUPAC Name: (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@@H](O)C3)c2)c2ccsc12.CCOC(=O)c1c(O)c(=O)n(Cc2cnn(CC(=O)O)c2)c2ccsc12.O[C@@H]1CCN(Cl)C1
• InChI: InChI=1S/C20H22N4O6S.C16H15N3O6S.C4H8ClNO/c1-2-30-20(29)16-17(27)19(28)24(14-4-6-31-18(14)16)9-12-7-21-23(8-12)11-15(26)22-5-3-13(25)10-22;1-2-25-16(24)12-13(22)15(23)19(10-3-4-26-14(10)12)7-9-5-17-18(6-9)8-11(20)21;5-6-2-1-4(7)3-6/h4,6-8,13,25,27H,2-3,5,9-11H2,1H3;3-6,22H,2,7-8H2,1H3,(H,20,21);4,7H,1-3H2/t13-;;4-/m1.1/s1
• InChIKey: PJOQBPURXFVRHE-IJJPQNTASA-N
• XLogP: 2.26
• TPSA: 274.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

The IUPAC name of (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 165049093) is (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.

What is the SMILES notation for (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

The canonical SMILES for (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@@H](O)C3)c2)c2ccsc12.CCOC(=O)c1c(O)c(=O)n(Cc2cnn(CC(=O)O)c2)c2ccsc12.O[C@@H]1CCN(Cl)C1.

What is the InChIKey of (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

The InChIKey is PJOQBPURXFVRHE-IJJPQNTASA-N. The full InChI is InChI=1S/C20H22N4O6S.C16H15N3O6S.C4H8ClNO/c1-2-30-20(29)16-17(27)19(28)24(14-4-6-31-18(14)16)9-12-7-21-23(8-12)11-15(26)22-5-3-13(25)10-22;1-2-25-16(24)12-13(22)15(23)19(10-3-4-26-14(10)12)7-9-5-17-18(6-9)8-11(20)21;5-6-2-1-4(7)3-6/h4,6-8,13,25,27H,2-3,5,9-11H2,1H3;3-6,22H,2,7-8H2,1H3,(H,20,21);4,7H,1-3H2/t13-;;4-/m1.1/s1.

What are the key properties of (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

(3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 945.43 g/mol, XLogP of 2.26, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-chloropyrrolidin-3-ol;2-[4-[(7-ethoxycarbonyl-6-hydroxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]acetic acid;ethyl 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 165049093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).