6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane

C55H60BrCl2N13O4S6 — CID 161461697

About 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane

6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane (PubChem CID 161461697) has the molecular formula C55H60BrCl2N13O4S6 and a molecular weight of 1310.38 g/mol. Its IUPAC name is 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane.

Molecular Properties

• Compound Name: 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane
• PubChem CID: 161461697
• Molecular Formula: C55H60BrCl2N13O4S6
• Molecular Weight: 1310.38 g/mol
• Exact Mass: 1307.18
• IUPAC Name: 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane
• SMILES: ClCCCBr.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(CCCCl)C3.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(CCCN1CCOCC1)C3.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CNC3
• InChI: InChI=1S/C21H25N5O2S2.C17H17ClN4OS2.C14H12N4OS2.C3H6BrCl/c22-18-17-16(15-3-1-10-29-15)13-11-26(5-2-4-25-6-8-28-9-7-25)12-14(13)24-21(17)30-19(18)20(23)27;18-4-2-5-22-7-9-10(8-22)21-17-13(12(9)11-3-1-6-24-11)14(19)15(25-17)16(20)23;15-11-10-9(8-2-1-3-20-8)6-4-17-5-7(6)18-14(10)21-12(11)13(16)19;4-2-1-3-5/h1,3,10H,2,4-9,11-12,22H2,(H2,23,27);1,3,6H,2,4-5,7-8,19H2,(H2,20,23);1-3,17H,4-5,15H2,(H2,16,19);1-3H2
• InChIKey: WBXBHPLSHCFBAR-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 276.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.38
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane?

The IUPAC name of 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane (CID 161461697) is 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane.

What is the SMILES notation for 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane?

The canonical SMILES for 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane is ClCCCBr.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(CCCCl)C3.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CN(CCCN1CCOCC1)C3.NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CNC3.

What is the InChIKey of 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane?

The InChIKey is WBXBHPLSHCFBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2.C17H17ClN4OS2.C14H12N4OS2.C3H6BrCl/c22-18-17-16(15-3-1-10-29-15)13-11-26(5-2-4-25-6-8-28-9-7-25)12-14(13)24-21(17)30-19(18)20(23)27;18-4-2-5-22-7-9-10(8-22)21-17-13(12(9)11-3-1-6-24-11)14(19)15(25-17)16(20)23;15-11-10-9(8-2-1-3-20-8)6-4-17-5-7(6)18-14(10)21-12(11)13(16)19;4-2-1-3-5/h1,3,10H,2,4-9,11-12,22H2,(H2,23,27);1,3,6H,2,4-5,7-8,19H2,(H2,20,23);1-3,17H,4-5,15H2,(H2,16,19);1-3H2.

What are the key properties of 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane?

6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane has a molecular weight of 1310.38 g/mol, XLogP of 10.71, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-11-(3-chloropropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-11-(3-morpholin-4-ylpropyl)-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-8-thiophen-2-yl-4-thia-2,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;1-bromo-3-chloropropane is sourced from PubChem (CID 161461697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).