ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate

C31H48N2O4S — CID 142431661

About ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate

ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate (PubChem CID 142431661) has the molecular formula C31H48N2O4S and a molecular weight of 544.80 g/mol. Its IUPAC name is ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate.

Molecular Properties

• Compound Name: ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
• PubChem CID: 142431661
• Molecular Formula: C31H48N2O4S
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.33
• IUPAC Name: ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
• SMILES: CC.CCOC(=O)CCCCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
• InChI: InChI=1S/C29H42N2O4S.C2H6/c1-4-35-28(32)18-12-10-8-6-5-7-9-11-15-21-30-29-24-16-13-14-17-26(24)31(3)36(33,34)27-22-23(2)19-20-25(27)29;1-2/h13-14,16-17,19-20,22,29-30H,4-12,15,18,21H2,1-3H3;1-2H3
• InChIKey: LSDQPPCYZITAGQ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.80
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate?

The IUPAC name of ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate (CID 142431661) is ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate.

What is the SMILES notation for ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate?

The canonical SMILES for ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate is CC.CCOC(=O)CCCCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.

What is the InChIKey of ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate?

The InChIKey is LSDQPPCYZITAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4S.C2H6/c1-4-35-28(32)18-12-10-8-6-5-7-9-11-15-21-30-29-24-16-13-14-17-26(24)31(3)36(33,34)27-22-23(2)19-20-25(27)29;1-2/h13-14,16-17,19-20,22,29-30H,4-12,15,18,21H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate?

ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate has a molecular weight of 544.80 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate is sourced from PubChem (CID 142431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).