propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H32N4O4S — CID 167762868

About propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 167762868) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 167762868
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C(=O)OC(C)C)C1
• InChI: InChI=1S/C27H32N4O4S/c1-15(2)35-27(34)22-19-7-6-16(3)13-21(19)36-25(22)30-24(32)26(33)31-11-8-17(9-12-31)20-14-29-23-18(20)5-4-10-28-23/h4-5,10,14-17H,6-9,11-13H2,1-3H3,(H,28,29)(H,30,32)
• InChIKey: QRXYRAMNWUSZMJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 167762868) is propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QRXYRAMNWUSZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-15(2)35-27(34)22-19-7-6-16(3)13-21(19)36-25(22)30-24(32)26(33)31-11-8-17(9-12-31)20-14-29-23-18(20)5-4-10-28-23/h4-5,10,14-17H,6-9,11-13H2,1-3H3,(H,28,29)(H,30,32).

What are the key properties of propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-methyl-2-[[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167762868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).