(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate

C27H28ClNO4S — CID 14548734

About (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate

(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 14548734) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 14548734
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
• SMILES: CCSc1cc(C(=O)OC2CCC3CC(Cl)CCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C27H28ClNO4S/c1-2-34-21-13-20(27(32)33-17-10-8-14-11-16(28)9-7-15(14)12-17)24(29)23-22(21)25(30)18-5-3-4-6-19(18)26(23)31/h3-6,13-17H,2,7-12,29H2,1H3
• InChIKey: LWHFRCAFERPGJR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate?

The IUPAC name of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate (CID 14548734) is (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate.

What is the SMILES notation for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate?

The canonical SMILES for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate is CCSc1cc(C(=O)OC2CCC3CC(Cl)CCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate?

The InChIKey is LWHFRCAFERPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-2-34-21-13-20(27(32)33-17-10-8-14-11-16(28)9-7-15(14)12-17)24(29)23-22(21)25(30)18-5-3-4-6-19(18)26(23)31/h3-6,13-17H,2,7-12,29H2,1H3.

What are the key properties of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate?

(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 498.04 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 14548734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).