ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C23H17ClFNO3S — CID 4590457

IUPACethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C23H17ClFNO3S/c1-2-29-23(28)14-8-10-21-19(11-14)26(13-15-7-9-16(25)12-18(15)24)22(27)17-5-3-4-6-20(17)30-21/h3-12H,2,13H2,1H3
InChIKeyUBWCPAIGKBJGSR-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.97
Rot. Bonds4

About ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4590457) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4590457
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Nameethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C23H17ClFNO3S/c1-2-29-23(28)14-8-10-21-19(11-14)26(13-15-7-9-16(25)12-18(15)24)22(27)17-5-3-4-6-20(17)30-21/h3-12H,2,13H2,1H3
InChIKeyUBWCPAIGKBJGSR-UHFFFAOYSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 4590457) is ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2.
What is the InChIKey of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is UBWCPAIGKBJGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-2-29-23(28)14-8-10-21-19(11-14)26(13-15-7-9-16(25)12-18(15)24)22(27)17-5-3-4-6-20(17)30-21/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 441.91 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4590457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).