tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C35H38ClN9O4S2 — CID 159209741

About tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 159209741) has the molecular formula C35H38ClN9O4S2 and a molecular weight of 748.34 g/mol. Its IUPAC name is tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
• PubChem CID: 159209741
• Molecular Formula: C35H38ClN9O4S2
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.22
• IUPAC Name: tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C21H22N6O2S.C14H16ClN3O2S/c1-21(2,3)29-20(28)27-5-4-14-16(10-27)30-19-17(14)18(24-11-25-19)26-13-6-12-7-22-9-15(12)23-8-13;1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25,26);7H,4-6H2,1-3H3
• InChIKey: KQIOKSAYQMTDST-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 147.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The IUPAC name of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 159209741) is tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

What is the SMILES notation for tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The canonical SMILES for tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.

What is the InChIKey of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The InChIKey is KQIOKSAYQMTDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S.C14H16ClN3O2S/c1-21(2,3)29-20(28)27-5-4-14-16(10-27)30-19-17(14)18(24-11-25-19)26-13-6-12-7-22-9-15(12)23-8-13;1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25,26);7H,4-6H2,1-3H3.

What are the key properties of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 748.34 g/mol, XLogP of 7.69, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;tert-butyl 3-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 159209741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).