3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H28ClN3O4S — CID 138609921

About 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138609921) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 138609921
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CO[C@H]1CNC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)C4C(C3=O)C4(C)C)sc12
• InChI: InChI=1S/C27H28ClN3O4S/c1-13-7-14(28)8-17(23(13)35-20-11-29-10-19(20)34-4)16-5-6-30-18-9-15(36-24(16)18)12-31-25(32)21-22(26(31)33)27(21,2)3/h5-9,19-22,29H,10-12H2,1-4H3/t19-,20+,21?,22?/m0/s1
• InChIKey: WVKSNDCCTYLXPW-QINBWVTOSA-N
• XLogP: 4.43
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138609921) is 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CO[C@H]1CNC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)C4C(C3=O)C4(C)C)sc12.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is WVKSNDCCTYLXPW-QINBWVTOSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-13-7-14(28)8-17(23(13)35-20-11-29-10-19(20)34-4)16-5-6-30-18-9-15(36-24(16)18)12-31-25(32)21-22(26(31)33)27(21,2)3/h5-9,19-22,29H,10-12H2,1-4H3/t19-,20+,21?,22?/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 526.06 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3R,4S)-4-methoxypyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138609921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).