tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

C61H80N8O6S4 — CID 159891890

About tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 159891890) has the molecular formula C61H80N8O6S4 and a molecular weight of 1149.63 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

Molecular Properties

• Compound Name: tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 159891890
• Molecular Formula: C61H80N8O6S4
• Molecular Weight: 1149.63 g/mol
• Exact Mass: 1148.51
• IUPAC Name: tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• SMILES: CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCNC2
• InChI: InChI=1S/C33H44N4O4S2.C28H36N4O2S2/c1-21(2)8-7-9-23(38)19-27-29(24-12-13-37(20-28(24)42-27)32(40)41-33(3,4)5)30-34-25-18-22(10-11-26(25)43-30)31(39)36-16-14-35(6)15-17-36;1-18(2)5-4-6-20(33)16-24-26(21-9-10-29-17-25(21)35-24)27-30-22-15-19(7-8-23(22)36-27)28(34)32-13-11-31(3)12-14-32/h10-11,18,21H,7-9,12-17,19-20H2,1-6H3;7-8,15,18,29H,4-6,9-14,16-17H2,1-3H3
• InChIKey: NUVYAMOWQPHJMN-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 148.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.63
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 159891890) is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

What is the SMILES notation for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The canonical SMILES for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCNC2.

What is the InChIKey of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The InChIKey is NUVYAMOWQPHJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S2.C28H36N4O2S2/c1-21(2)8-7-9-23(38)19-27-29(24-12-13-37(20-28(24)42-27)32(40)41-33(3,4)5)30-34-25-18-22(10-11-26(25)43-30)31(39)36-16-14-35(6)15-17-36;1-18(2)5-4-6-20(33)16-24-26(21-9-10-29-17-25(21)35-24)27-30-22-15-19(7-8-23(22)36-27)28(34)32-13-11-31(3)12-14-32/h10-11,18,21H,7-9,12-17,19-20H2,1-6H3;7-8,15,18,29H,4-6,9-14,16-17H2,1-3H3.

What are the key properties of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one has a molecular weight of 1149.63 g/mol, XLogP of 11.64, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;6-methyl-1-[3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is sourced from PubChem (CID 159891890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).