(NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C32H58N2O4S3 — CID 126705849

About (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 126705849) has the molecular formula C32H58N2O4S3 and a molecular weight of 631.03 g/mol. Its IUPAC name is (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 126705849
• Molecular Formula: C32H58N2O4S3
• Molecular Weight: 631.03 g/mol
• Exact Mass: 630.36
• IUPAC Name: (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)cc21
• InChI: InChI=1S/C32H58N2O4S3/c1-10-22(8)25(12-3)27(14-5)28(15-6)26(13-4)24(11-2)18-17-19-34-41(37,38)31-21-29-30(33-16-7)20-23(9)40(35,36)32(29)39-31/h19,21-28,30,33H,10-18,20H2,1-9H3/b34-19+/t22?,23-,24?,25?,26?,27?,28?,30-/m0/s1
• InChIKey: JGPWYHHKXHDQAP-HEPXKKPUSA-N
• XLogP: 8.68
• 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	631.03
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 126705849) is (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/CCC(CC)C(CC)C(CC)C(CC)C(CC)C(C)CC)cc21.

What is the InChIKey of (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is JGPWYHHKXHDQAP-HEPXKKPUSA-N. The full InChI is InChI=1S/C32H58N2O4S3/c1-10-22(8)25(12-3)27(14-5)28(15-6)26(13-4)24(11-2)18-17-19-34-41(37,38)31-21-29-30(33-16-7)20-23(9)40(35,36)32(29)39-31/h19,21-28,30,33H,10-18,20H2,1-9H3/b34-19+/t22?,23-,24?,25?,26?,27?,28?,30-/m0/s1.

What are the key properties of (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

(NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 631.03 g/mol, XLogP of 8.68, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NE,4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-(4,5,6,7,8-pentaethyl-9-methylundecylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 126705849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).