4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C21H38N2O6S3 — CID 123918159

About 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 123918159) has the molecular formula C21H38N2O6S3 and a molecular weight of 510.74 g/mol. Its IUPAC name is 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 123918159
• Molecular Formula: C21H38N2O6S3
• Molecular Weight: 510.74 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NCCC(C)(C)OCCC(C)(C)OC)cc21
• InChI: InChI=1S/C21H38N2O6S3/c1-8-22-17-13-15(2)31(24,25)19-16(17)14-18(30-19)32(26,27)23-11-9-21(5,6)29-12-10-20(3,4)28-7/h14-15,17,22-23H,8-13H2,1-7H3
• InChIKey: XAJNXDHNLWHKGH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.74
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 123918159) is 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NCCC(C)(C)OCCC(C)(C)OC)cc21.

What is the InChIKey of 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is XAJNXDHNLWHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6S3/c1-8-22-17-13-15(2)31(24,25)19-16(17)14-18(30-19)32(26,27)23-11-9-21(5,6)29-12-10-20(3,4)28-7/h14-15,17,22-23H,8-13H2,1-7H3.

What are the key properties of 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 510.74 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethylamino)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 123918159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).