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

C46H38N8O2S4 — CID 158682953

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

N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 158682953) has the molecular formula C46H38N8O2S4 and a molecular weight of 863.13 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 158682953
• Molecular Formula: C46H38N8O2S4
• Molecular Weight: 863.13 g/mol
• Exact Mass: 862.20
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)=CCN1C(=O)OCc1ccccc1.CC1NCC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
• InChI: InChI=1S/C27H22N4O2S2.C19H16N4S2/c1-17-20(10-12-31(17)27(32)33-15-18-5-3-2-4-6-18)25-14-21-22(9-11-28-26(21)35-25)30-19-7-8-24-23(13-19)29-16-34-24;1-11-13(4-6-20-11)18-9-14-15(5-7-21-19(14)25-18)23-12-2-3-17-16(8-12)22-10-24-17/h2-11,13-14,16-17H,12,15H2,1H3,(H,28,30);2-5,7-11,20H,6H2,1H3,(H,21,23)
• InChIKey: IFJICJWNGUKMIU-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.13
LogP ≤ 5	12.10
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-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate (CID 158682953) is N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate.

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

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate is CC1C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)=CCN1C(=O)OCc1ccccc1.CC1NCC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1.

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

The InChIKey is IFJICJWNGUKMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S2.C19H16N4S2/c1-17-20(10-12-31(17)27(32)33-15-18-5-3-2-4-6-18)25-14-21-22(9-11-28-26(21)35-25)30-19-7-8-24-23(13-19)29-16-34-24;1-11-13(4-6-20-11)18-9-14-15(5-7-21-19(14)25-18)23-12-2-3-17-16(8-12)22-10-24-17/h2-11,13-14,16-17H,12,15H2,1H3,(H,28,30);2-5,7-11,20H,6H2,1H3,(H,21,23).

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

N-(1,3-benzothiazol-5-yl)-2-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 863.13 g/mol, XLogP of 12.10, 8 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-methyl-2,5-dihydro-1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-amine;benzyl 3-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 158682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).