(4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C114H194N10O18S12 — CID 159358086

About (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 159358086) has the molecular formula C114H194N10O18S12 and a molecular weight of 2377.66 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 159358086
• Molecular Formula: C114H194N10O18S12
• Molecular Weight: 2377.66 g/mol
• Exact Mass: 2375.12
• IUPAC Name: (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC.CCCCC/C=C/C/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.CCCCCC/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.CCCCCCCC/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC
• InChI: InChI=1S/C30H53N3O5S3.C30H51N3O5S3.C28H46N2O4S3.C26H44N2O4S3/c2*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-40(34,35)29-25-27-28(31-5-2)26-33(23-21-24-38-3)41(36,37)30(27)39-29;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-37(33,34)27-23-25-26(29-5-2)22-24(3)36(31,32)28(25)35-27;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35(31,32)25-21-23-24(27-5-2)20-22(3)34(29,30)26(23)33-25/h12-13,22,25,28,31H,4-11,14-21,23-24,26H2,1-3H3;9-10,12-13,22,25,28,31H,4-8,11,14-21,23-24,26H2,1-3H3;9-10,12-13,21,23-24,26,29H,4-8,11,14-20,22H2,1-3H3;10-11,19,21-22,24,27H,4-9,12-18,20H2,1-3H3/b13-12+,32-22?;10-9+,13-12+,32-22?;10-9+,13-12+,30-21?;11-10+,28-19?/t2*28-;24-,26-;22-,24-/m0000/s1
• InChIKey: LIEISAIQEZYLIF-UYTBPDMDSA-N
• XLogP: 28.77
• TPSA: 395.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 80
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.66
LogP ≤ 5	28.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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 (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 159358086) is (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCCC/C=C/C/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC.CCCCC/C=C/C/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.CCCCCC/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.CCCCCCCC/C=C/CCCCCCCC=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC.

What is the InChIKey of (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is LIEISAIQEZYLIF-UYTBPDMDSA-N. The full InChI is InChI=1S/C30H53N3O5S3.C30H51N3O5S3.C28H46N2O4S3.C26H44N2O4S3/c2*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-40(34,35)29-25-27-28(31-5-2)26-33(23-21-24-38-3)41(36,37)30(27)39-29;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-37(33,34)27-23-25-26(29-5-2)22-24(3)36(31,32)28(25)35-27;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35(31,32)25-21-23-24(27-5-2)20-22(3)34(29,30)26(23)33-25/h12-13,22,25,28,31H,4-11,14-21,23-24,26H2,1-3H3;9-10,12-13,22,25,28,31H,4-8,11,14-21,23-24,26H2,1-3H3;9-10,12-13,21,23-24,26,29H,4-8,11,14-20,22H2,1-3H3;10-11,19,21-22,24,27H,4-9,12-18,20H2,1-3H3/b13-12+,32-22?;10-9+,13-12+,32-22?;10-9+,13-12+,30-21?;11-10+,28-19?/t2*28-;24-,26-;22-,24-/m0000/s1.

What are the key properties of (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

(4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 2377.66 g/mol, XLogP of 28.77, 80 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-(ethylamino)-N-[(E)-hexadec-9-enylidene]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(9E,12E)-octadeca-9,12-dienylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(E)-octadec-9-enylidene]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-N-[(9E,12E)-octadeca-9,12-dienylidene]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 159358086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).