ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

C32H38F3N3O2S — CID 166852462

IUPACethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C32H38F3N3O2S/c1-5-37-28-14-13-26(21(4)31(28)36)27(18-30(39)40-6-2)23-10-9-20(3)24(16-23)19-38-15-7-8-22-11-12-25(32(33,34)35)17-29(22)41-38/h9-14,16-17,27,37H,5-8,15,18-19,36H2,1-4H3
InChIKeyWPEYYRUHCBRGPI-UHFFFAOYSA-N
MW585.74 g/mol
LogP7.88
Rot. Bonds9

About ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 166852462) has the molecular formula C32H38F3N3O2S and a molecular weight of 585.74 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
PubChem CID166852462
Molecular FormulaC32H38F3N3O2S
Molecular Weight585.74 g/mol
Exact Mass585.26
IUPAC Nameethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C32H38F3N3O2S/c1-5-37-28-14-13-26(21(4)31(28)36)27(18-30(39)40-6-2)23-10-9-20(3)24(16-23)19-38-15-7-8-22-11-12-25(32(33,34)35)17-29(22)41-38/h9-14,16-17,27,37H,5-8,15,18-19,36H2,1-4H3
InChIKeyWPEYYRUHCBRGPI-UHFFFAOYSA-N
XLogP7.88
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (CID 166852462) is ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is CCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N.
What is the InChIKey of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is WPEYYRUHCBRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O2S/c1-5-37-28-14-13-26(21(4)31(28)36)27(18-30(39)40-6-2)23-10-9-20(3)24(16-23)19-38-15-7-8-22-11-12-25(32(33,34)35)17-29(22)41-38/h9-14,16-17,27,37H,5-8,15,18-19,36H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 585.74 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 166852462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).