3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate

C37H36N10O4S2 — CID 158308821

About 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate

3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate (PubChem CID 158308821) has the molecular formula C37H36N10O4S2 and a molecular weight of 748.89 g/mol. Its IUPAC name is 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate.

Molecular Properties

• Compound Name: 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate
• PubChem CID: 158308821
• Molecular Formula: C37H36N10O4S2
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.24
• IUPAC Name: 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1.Cc1cnc2c(NCCN)nc3cc(-c4cccc(C(=O)O)c4)sc3n12
• InChI: InChI=1S/C19H19N5O2S.C18H17N5O2S/c1-11-10-22-17-16(21-7-6-20)23-14-9-15(27-18(14)24(11)17)12-4-3-5-13(8-12)19(25)26-2;1-10-9-21-16-15(20-6-5-19)22-13-8-14(26-17(13)23(10)16)11-3-2-4-12(7-11)18(24)25/h3-5,8-10H,6-7,20H2,1-2H3,(H,21,23);2-4,7-9H,5-6,19H2,1H3,(H,20,22)(H,24,25)
• InChIKey: GNKSPLFTSUJYOU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 200.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate?

The IUPAC name of 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate (CID 158308821) is 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate.

What is the SMILES notation for 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate?

The canonical SMILES for 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate is COC(=O)c1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1.Cc1cnc2c(NCCN)nc3cc(-c4cccc(C(=O)O)c4)sc3n12.

What is the InChIKey of 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate?

The InChIKey is GNKSPLFTSUJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S.C18H17N5O2S/c1-11-10-22-17-16(21-7-6-20)23-14-9-15(27-18(14)24(11)17)12-4-3-5-13(8-12)19(25)26-2;1-10-9-21-16-15(20-6-5-19)22-13-8-14(26-17(13)23(10)16)11-3-2-4-12(7-11)18(24)25/h3-5,8-10H,6-7,20H2,1-2H3,(H,21,23);2-4,7-9H,5-6,19H2,1H3,(H,20,22)(H,24,25).

What are the key properties of 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate?

3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate has a molecular weight of 748.89 g/mol, XLogP of 6.06, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid;methyl 3-[8-(2-aminoethylamino)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoate is sourced from PubChem (CID 158308821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).