ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate

C21H28N2O2S2 — CID 144921782

IUPACethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2SN(C)c2ccsc21
InChIInChI=1S/C21H28N2O2S2/c1-3-25-19(24)12-6-4-5-9-14-22-20-16-10-7-8-11-18(16)27-23(2)17-13-15-26-21(17)20/h7-8,10-11,13,15,20,22H,3-6,9,12,14H2,1-2H3
InChIKeyZPAAVQWAXKXZDA-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.40
Rot. Bonds9

About ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate

ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate (PubChem CID 144921782) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate
PubChem CID144921782
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Nameethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2SN(C)c2ccsc21
InChIInChI=1S/C21H28N2O2S2/c1-3-25-19(24)12-6-4-5-9-14-22-20-16-10-7-8-11-18(16)27-23(2)17-13-15-26-21(17)20/h7-8,10-11,13,15,20,22H,3-6,9,12,14H2,1-2H3
InChIKeyZPAAVQWAXKXZDA-UHFFFAOYSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate (CID 144921782) is ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2SN(C)c2ccsc21.
What is the InChIKey of ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate?
The InChIKey is ZPAAVQWAXKXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-3-25-19(24)12-6-4-5-9-14-22-20-16-10-7-8-11-18(16)27-23(2)17-13-15-26-21(17)20/h7-8,10-11,13,15,20,22H,3-6,9,12,14H2,1-2H3.
What are the key properties of ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate?
ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate has a molecular weight of 404.60 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-yl)amino]heptanoate is sourced from PubChem (CID 144921782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).