methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

C30H44Cl8N2O6S3 — CID 126705838

About methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 126705838) has the molecular formula C30H44Cl8N2O6S3 and a molecular weight of 908.51 g/mol. Its IUPAC name is methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
• PubChem CID: 126705838
• Molecular Formula: C30H44Cl8N2O6S3
• Molecular Weight: 908.51 g/mol
• Exact Mass: 903.99
• IUPAC Name: methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
• SMILES: CCN(C(=O)OC)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/CCC(Cl)C(Cl)CC(C(Cl)CC(Cl)C(C)Cl)C(C(C)Cl)C(Cl)C(C)Cl)cc21
• InChI: InChI=1S/C30H44Cl8N2O6S3/c1-7-40(30(41)46-6)25-11-15(2)48(42,43)29-20(25)13-26(47-29)49(44,45)39-10-8-9-21(34)24(37)12-19(23(36)14-22(35)16(3)31)27(17(4)32)28(38)18(5)33/h10,13,15-19,21-25,27-28H,7-9,11-12,14H2,1-6H3/b39-10+/t15-,16?,17?,18?,19?,21?,22?,23?,24?,25-,27?,28?/m0/s1
• InChIKey: GMIUADCWJRSVFC-IXRJULDHSA-N
• XLogP: 9.91
• TPSA: 110.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.51
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The IUPAC name of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 126705838) is methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

What is the SMILES notation for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The canonical SMILES for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)OC)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/CCC(Cl)C(Cl)CC(C(Cl)CC(Cl)C(C)Cl)C(C(C)Cl)C(Cl)C(C)Cl)cc21.

What is the InChIKey of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

The InChIKey is GMIUADCWJRSVFC-IXRJULDHSA-N. The full InChI is InChI=1S/C30H44Cl8N2O6S3/c1-7-40(30(41)46-6)25-11-15(2)48(42,43)29-20(25)13-26(47-29)49(44,45)39-10-8-9-21(34)24(37)12-19(23(36)14-22(35)16(3)31)27(17(4)32)28(38)18(5)33/h10,13,15-19,21-25,27-28H,7-9,11-12,14H2,1-6H3/b39-10+/t15-,16?,17?,18?,19?,21?,22?,23?,24?,25-,27?,28?/m0/s1.

What are the key properties of methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?

methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 908.51 g/mol, XLogP of 9.91, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-ethyl-N-[(4S,6S)-6-methyl-7,7-dioxo-2-[(E)-[4,5,8,10,11-pentachloro-7-(2,4,5-trichlorohexan-3-yl)dodecylidene]amino]sulfonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 126705838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).