2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid

C131H111N27O13S8 — CID 157222215

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid (PubChem CID 157222215) has the molecular formula C131H111N27O13S8 and a molecular weight of 2528.04 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid
• PubChem CID: 157222215
• Molecular Formula: C131H111N27O13S8
• Molecular Weight: 2528.04 g/mol
• Exact Mass: 2525.66
• IUPAC Name: 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid
• SMILES: Cc1c(C(=O)N2CCC(C)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.O=C(O)c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1.O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C26H23N5O2S.C25H21N5O2S2.C25H21N5O2S.C24H19N5O2S2.C19H20N4O2S.C12H7N3O3S/c1-15-17(6-10-27-22(15)24-29-21-9-13-34-23(21)25(32)30-24)26(33)31-11-7-16(8-12-31)19-14-28-20-5-3-2-4-18(19)20;1-14-16(6-10-26-20(14)22-27-18-9-13-33-21(18)23(31)29-22)25(32)30-11-7-15(8-12-30)24-28-17-4-2-3-5-19(17)34-24;31-24-22-20(8-12-33-22)28-23(29-24)21-13-16(5-9-26-21)25(32)30-10-6-15(7-11-30)18-14-27-19-4-2-1-3-17(18)19;30-22-20-17(8-12-32-20)26-21(28-22)18-13-15(5-9-25-18)24(31)29-10-6-14(7-11-29)23-27-16-3-1-2-4-19(16)33-23;1-11-4-8-23(9-5-11)19(25)13-3-7-20-15(12(13)2)17-21-14-6-10-26-16(14)18(24)22-17;16-11-9-7(2-4-19-9)14-10(15-11)8-5-6(12(17)18)1-3-13-8/h2-6,9-10,13-14,16,28H,7-8,11-12H2,1H3,(H,29,30,32);2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,29,31);1-5,8-9,12-15,27H,6-7,10-11H2,(H,28,29,31);1-5,8-9,12-14H,6-7,10-11H2,(H,26,28,30);3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,21,22,24);1-5H,(H,17,18)(H,14,15,16)
• InChIKey: ATCXTDCSZUAGQS-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 548.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2528.04
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid (CID 157222215) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid is Cc1c(C(=O)N2CCC(C)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.O=C(O)c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1.O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1.O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid?

The InChIKey is ATCXTDCSZUAGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S.C25H21N5O2S2.C25H21N5O2S.C24H19N5O2S2.C19H20N4O2S.C12H7N3O3S/c1-15-17(6-10-27-22(15)24-29-21-9-13-34-23(21)25(32)30-24)26(33)31-11-7-16(8-12-31)19-14-28-20-5-3-2-4-18(19)20;1-14-16(6-10-26-20(14)22-27-18-9-13-33-21(18)23(31)29-22)25(32)30-11-7-15(8-12-30)24-28-17-4-2-3-5-19(17)34-24;31-24-22-20(8-12-33-22)28-23(29-24)21-13-16(5-9-26-21)25(32)30-10-6-15(7-11-30)18-14-27-19-4-2-1-3-17(18)19;30-22-20-17(8-12-32-20)26-21(28-22)18-13-15(5-9-25-18)24(31)29-10-6-14(7-11-29)23-27-16-3-1-2-4-19(16)33-23;1-11-4-8-23(9-5-11)19(25)13-3-7-20-15(12(13)2)17-21-14-6-10-26-16(14)18(24)22-17;16-11-9-7(2-4-19-9)14-10(15-11)8-5-6(12(17)18)1-3-13-8/h2-6,9-10,13-14,16,28H,7-8,11-12H2,1H3,(H,29,30,32);2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,29,31);1-5,8-9,12-15,27H,6-7,10-11H2,(H,28,29,31);1-5,8-9,12-14H,6-7,10-11H2,(H,26,28,30);3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,21,22,24);1-5H,(H,17,18)(H,14,15,16).

What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid?

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid has a molecular weight of 2528.04 g/mol, XLogP of 24.04, 16 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-[3-methyl-4-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one;2-(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 157222215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).