7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene

C39H31Br2N3O3S3 — CID 157396750

About 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene

7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene (PubChem CID 157396750) has the molecular formula C39H31Br2N3O3S3 and a molecular weight of 845.70 g/mol. Its IUPAC name is 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene.

Molecular Properties

• Compound Name: 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene
• PubChem CID: 157396750
• Molecular Formula: C39H31Br2N3O3S3
• Molecular Weight: 845.70 g/mol
• Exact Mass: 842.99
• IUPAC Name: 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene
• SMILES: C=C=C=C=C=C=C.C=C=C=C=C=C=C(Br)C=C.CCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N
• InChI: InChI=1S/C23H22BrN3O3S3.C9H5Br.C7H4/c1-3-5-12-33(29)23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)30-4-2)19(27-20(16)32-23)21-26-10-11-31-21;1-3-5-6-7-8-9(10)4-2;1-3-5-7-6-4-2/h6-11H,3-5,12,25H2,1-2H3;4H,1-2H2;1-2H2
• InChIKey: BMQUIGZJPWMXIN-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.70
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene?

The IUPAC name of 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene (CID 157396750) is 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene.

What is the SMILES notation for 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene?

The canonical SMILES for 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene is C=C=C=C=C=C=C.C=C=C=C=C=C=C(Br)C=C.CCCCS(=O)c1sc2nc(-c3nccs3)c(C(=O)OCC)c(-c3ccc(Br)cc3)c2c1N.

What is the InChIKey of 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene?

The InChIKey is BMQUIGZJPWMXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S3.C9H5Br.C7H4/c1-3-5-12-33(29)23-18(25)16-15(13-6-8-14(24)9-7-13)17(22(28)30-4-2)19(27-20(16)32-23)21-26-10-11-31-21;1-3-5-6-7-8-9(10)4-2;1-3-5-7-6-4-2/h6-11H,3-5,12,25H2,1-2H3;4H,1-2H2;1-2H2.

What are the key properties of 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene?

7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene has a molecular weight of 845.70 g/mol, XLogP of 10.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromonona-1,2,3,4,5,6,8-heptaene;ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate;hepta-1,2,3,4,5,6-hexaene is sourced from PubChem (CID 157396750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).