8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile

C27H26N6O2S — CID 170429121

About 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile

8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 170429121) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile
• PubChem CID: 170429121
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile
• SMILES: Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(C#N)cc5c4N(C4CCNC4)CCC5)c3s2)c1=O
• InChI: InChI=1S/C27H26N6O2S/c1-31-10-6-24(34)33(27(31)35)16-20-13-23-26(36-20)21(5-8-30-23)22-12-17(14-28)11-18-3-2-9-32(25(18)22)19-4-7-29-15-19/h5-6,8,10-13,19,29H,2-4,7,9,15-16H2,1H3
• InChIKey: ATSRQFSXSUDGRI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile?

The IUPAC name of 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 170429121) is 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile.

What is the SMILES notation for 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile?

The canonical SMILES for 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile is Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(C#N)cc5c4N(C4CCNC4)CCC5)c3s2)c1=O.

What is the InChIKey of 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile?

The InChIKey is ATSRQFSXSUDGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-31-10-6-24(34)33(27(31)35)16-20-13-23-26(36-20)21(5-8-30-23)22-12-17(14-28)11-18-3-2-9-32(25(18)22)19-4-7-29-15-19/h5-6,8,10-13,19,29H,2-4,7,9,15-16H2,1H3.

What are the key properties of 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile?

8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 498.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 170429121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).