methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate

C24H30FNO3S — CID 170712109

IUPACmethyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
SMILESCCCCC1(CC)CSc2cc(C(=O)OC)c(OC)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C24H30FNO3S/c1-5-7-12-24(6-2)15-26(18-10-8-17(25)9-11-18)20-14-21(28-3)19(23(27)29-4)13-22(20)30-16-24/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyODFAGFQCMFAYKR-UHFFFAOYSA-N
MW431.57 g/mol
LogP6.45
Rot. Bonds7

About methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate

methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate (PubChem CID 170712109) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
PubChem CID170712109
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Namemethyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
SMILESCCCCC1(CC)CSc2cc(C(=O)OC)c(OC)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C24H30FNO3S/c1-5-7-12-24(6-2)15-26(18-10-8-17(25)9-11-18)20-14-21(28-3)19(23(27)29-4)13-22(20)30-16-24/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyODFAGFQCMFAYKR-UHFFFAOYSA-N
XLogP6.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate?
The IUPAC name of methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate (CID 170712109) is methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate.
What is the SMILES notation for methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate?
The canonical SMILES for methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate is CCCCC1(CC)CSc2cc(C(=O)OC)c(OC)cc2N(c2ccc(F)cc2)C1.
What is the InChIKey of methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate?
The InChIKey is ODFAGFQCMFAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c1-5-7-12-24(6-2)15-26(18-10-8-17(25)9-11-18)20-14-21(28-3)19(23(27)29-4)13-22(20)30-16-24/h8-11,13-14H,5-7,12,15-16H2,1-4H3.
What are the key properties of methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate?
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate is sourced from PubChem (CID 170712109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).