7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H20N4O3S2 — CID 136681688

About 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681688) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136681688
• Molecular Formula: C21H20N4O3S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.10
• IUPAC Name: 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(c1cccs1)N1CCc2c(nc([C@H]3CCCN3C(=O)c3cccs3)[nH]c2=O)C1
• InChI: InChI=1S/C21H20N4O3S2/c26-19-13-7-9-24(20(27)16-5-2-10-29-16)12-14(13)22-18(23-19)15-4-1-8-25(15)21(28)17-6-3-11-30-17/h2-3,5-6,10-11,15H,1,4,7-9,12H2,(H,22,23,26)/t15-/m1/s1
• InChIKey: QMJIDWIFLJJDOB-OAHLLOKOSA-N
• XLogP: 3.07
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681688) is 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1cccs1)N1CCc2c(nc([C@H]3CCCN3C(=O)c3cccs3)[nH]c2=O)C1.

What is the InChIKey of 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QMJIDWIFLJJDOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c26-19-13-7-9-24(20(27)16-5-2-10-29-16)12-14(13)22-18(23-19)15-4-1-8-25(15)21(28)17-6-3-11-30-17/h2-3,5-6,10-11,15H,1,4,7-9,12H2,(H,22,23,26)/t15-/m1/s1.

What are the key properties of 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).