hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine

C36H30N4O3S3 — CID 157443869

About hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine

hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine (PubChem CID 157443869) has the molecular formula C36H30N4O3S3 and a molecular weight of 662.86 g/mol. Its IUPAC name is hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine.

Molecular Properties

• Compound Name: hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine
• PubChem CID: 157443869
• Molecular Formula: C36H30N4O3S3
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.15
• IUPAC Name: hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine
• SMILES: C=C=C=C=C=C=C.C=C=C=C=C=C=NC.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N
• InChI: InChI=1S/C22H21N3O3S3.C7H5N.C7H4/c1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19;1-3-4-5-6-7-8-2;1-3-5-7-6-4-2/h5-10,12H,3-4,11,23H2,1-2H3;1H2,2H3;1-2H2
• InChIKey: BRZLXIRPRIXTBU-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine?

The IUPAC name of hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine (CID 157443869) is hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine.

What is the SMILES notation for hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine?

The canonical SMILES for hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine is C=C=C=C=C=C=C.C=C=C=C=C=C=NC.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(C(=O)OC)cc3)c2c1N.

What is the InChIKey of hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine?

The InChIKey is BRZLXIRPRIXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3.C7H5N.C7H4/c1-3-4-11-31(27)22-18(23)17-15(13-5-7-14(8-6-13)21(26)28-2)12-16(25-20(17)30-22)19-24-9-10-29-19;1-3-4-5-6-7-8-2;1-3-5-7-6-4-2/h5-10,12H,3-4,11,23H2,1-2H3;1H2,2H3;1-2H2.

What are the key properties of hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine?

hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine has a molecular weight of 662.86 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hepta-1,2,3,4,5,6-hexaene;methyl 4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylhexa-1,2,3,4,5-pentaen-1-imine is sourced from PubChem (CID 157443869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).