6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H28N2O8S — CID 54722424

About 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722424) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722424
• Molecular Formula: C24H28N2O8S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.16
• IUPAC Name: 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCSCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21
• InChI: InChI=1S/C24H28N2O8S/c1-26(2)6-7-35-9-11-10-4-3-5-13(27)15(10)20(30)18-16(11)19(29)12-8-14(28)17(23(25)33)21(31)24(12,34)22(18)32/h3-5,11-12,16,19,27,29-31,34H,6-9H2,1-2H3,(H2,25,33)
• InChIKey: VGSXDMBIIZBUKW-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722424) is 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCSCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21.

What is the InChIKey of 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VGSXDMBIIZBUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S/c1-26(2)6-7-35-9-11-10-4-3-5-13(27)15(10)20(30)18-16(11)19(29)12-8-14(28)17(23(25)33)21(31)24(12,34)22(18)32/h3-5,11-12,16,19,27,29-31,34H,6-9H2,1-2H3,(H2,25,33).

What are the key properties of 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 0.23, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).