(NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C32H46N2O4S3 — CID 126705987

About (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 126705987) has the molecular formula C32H46N2O4S3 and a molecular weight of 618.93 g/mol. Its IUPAC name is (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 126705987
• Molecular Formula: C32H46N2O4S3
• Molecular Weight: 618.93 g/mol
• Exact Mass: 618.26
• IUPAC Name: (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=N/S(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC
• InChI: InChI=1S/C32H46N2O4S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-41(37,38)31-27-29-30(33-5-2)26-28(3)40(35,36)32(29)39-31/h6-7,9-10,12-13,15-16,18-19,21-22,25,27-28,30,33H,4-5,8,11,14,17,20,23-24,26H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,34-25+/t28-,30-/m0/s1
• InChIKey: RUEMRIDVECLULS-UKSGUZCPSA-N
• XLogP: 8.20
• TPSA: 92.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.93
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 126705987) is (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=N/S(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.

What is the InChIKey of (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is RUEMRIDVECLULS-UKSGUZCPSA-N. The full InChI is InChI=1S/C32H46N2O4S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-41(37,38)31-27-29-30(33-5-2)26-28(3)40(35,36)32(29)39-31/h6-7,9-10,12-13,15-16,18-19,21-22,25,27-28,30,33H,4-5,8,11,14,17,20,23-24,26H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,34-25+/t28-,30-/m0/s1.

What are the key properties of (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

(NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 618.93 g/mol, XLogP of 8.20, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NE,4S,6S)-N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenylidene]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 126705987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).