N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate

C41H36N8O2S4 — CID 158727856

About N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate

N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 158727856) has the molecular formula C41H36N8O2S4 and a molecular weight of 801.06 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 158727856
• Molecular Formula: C41H36N8O2S4
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.18
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CNC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1
• InChI: InChI=1S/C23H22N4O2S2.C18H14N4S2/c1-23(2,3)29-22(28)27-9-7-14(12-27)20-11-16-17(6-8-24-21(16)31-20)26-15-4-5-19-18(10-15)25-13-30-19;1-2-16-15(21-10-23-16)7-12(1)22-14-4-6-20-18-13(14)8-17(24-18)11-3-5-19-9-11/h4-8,10-11,13H,9,12H2,1-3H3,(H,24,26);1-4,6-8,10,19H,5,9H2,(H,20,22)
• InChIKey: IKSQXDRSVGRQCW-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 158727856) is N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CNC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is IKSQXDRSVGRQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2.C18H14N4S2/c1-23(2,3)29-22(28)27-9-7-14(12-27)20-11-16-17(6-8-24-21(16)31-20)26-15-4-5-19-18(10-15)25-13-30-19;1-2-16-15(21-10-23-16)7-12(1)22-14-4-6-20-18-13(14)8-17(24-18)11-3-5-19-9-11/h4-8,10-11,13H,9,12H2,1-3H3,(H,24,26);1-4,6-8,10,19H,5,9H2,(H,20,22).

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?

N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 801.06 g/mol, XLogP of 10.92, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-(2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;tert-butyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 158727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).