oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C26H22ClNO6S — CID 46283201

IUPACoxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H22ClNO6S/c27-19-10-7-17(8-11-19)15-28-22-14-18(26(30)34-16-20-4-3-13-33-20)9-12-24(22)35(31,32)23-6-2-1-5-21(23)25(28)29/h1-2,5-12,14,20H,3-4,13,15-16H2
InChIKeyNRYMDTCODUORJF-UHFFFAOYSA-N
MW511.98 g/mol
LogP4.67
Rot. Bonds5

About oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 46283201) has the molecular formula C26H22ClNO6S and a molecular weight of 511.98 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID46283201
Molecular FormulaC26H22ClNO6S
Molecular Weight511.98 g/mol
Exact Mass511.09
IUPAC Nameoxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H22ClNO6S/c27-19-10-7-17(8-11-19)15-28-22-14-18(26(30)34-16-20-4-3-13-33-20)9-12-24(22)35(31,32)23-6-2-1-5-21(23)25(28)29/h1-2,5-12,14,20H,3-4,13,15-16H2
InChIKeyNRYMDTCODUORJF-UHFFFAOYSA-N
XLogP4.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 46283201) is oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is O=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is NRYMDTCODUORJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO6S/c27-19-10-7-17(8-11-19)15-28-22-14-18(26(30)34-16-20-4-3-13-33-20)9-12-24(22)35(31,32)23-6-2-1-5-21(23)25(28)29/h1-2,5-12,14,20H,3-4,13,15-16H2.
What are the key properties of oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 511.98 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 46283201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).