5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

C29H23ClN2O3S — CID 3547914

IUPAC5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O)c1ccccc1
InChIInChI=1S/C29H23ClN2O3S/c1-2-31(23-11-4-3-5-12-23)28(33)21-15-16-27-25(18-21)32(19-20-9-8-10-22(30)17-20)29(34)24-13-6-7-14-26(24)36(27)35/h3-18H,2,19H2,1H3
InChIKeyKJOMXKVVCCFPED-UHFFFAOYSA-N
MW515.03 g/mol
LogP6.33
Rot. Bonds5

About 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3547914) has the molecular formula C29H23ClN2O3S and a molecular weight of 515.03 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3547914
Molecular FormulaC29H23ClN2O3S
Molecular Weight515.03 g/mol
Exact Mass514.11
IUPAC Name5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O)c1ccccc1
InChIInChI=1S/C29H23ClN2O3S/c1-2-31(23-11-4-3-5-12-23)28(33)21-15-16-27-25(18-21)32(19-20-9-8-10-22(30)17-20)29(34)24-13-6-7-14-26(24)36(27)35/h3-18H,2,19H2,1H3
InChIKeyKJOMXKVVCCFPED-UHFFFAOYSA-N
XLogP6.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3547914) is 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCN(C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2=O)c1ccccc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KJOMXKVVCCFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O3S/c1-2-31(23-11-4-3-5-12-23)28(33)21-15-16-27-25(18-21)32(19-20-9-8-10-22(30)17-20)29(34)24-13-6-7-14-26(24)36(27)35/h3-18H,2,19H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3547914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).