N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide

C24H18N2O2S — CID 4243321

IUPACN-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C24H18N2O2S/c1-14(27)25-16-12-10-15(11-13-16)24-21-22(17-6-2-3-7-18(17)23(21)28)26-19-8-4-5-9-20(19)29-24/h2-13,24,26H,1H3,(H,25,27)
InChIKeyXHCGNCUHHREBBO-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.51
Rot. Bonds2

About N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide

N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide (PubChem CID 4243321) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide
PubChem CID4243321
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC NameN-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C24H18N2O2S/c1-14(27)25-16-12-10-15(11-13-16)24-21-22(17-6-2-3-7-18(17)23(21)28)26-19-8-4-5-9-20(19)29-24/h2-13,24,26H,1H3,(H,25,27)
InChIKeyXHCGNCUHHREBBO-UHFFFAOYSA-N
XLogP5.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide?
The IUPAC name of N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide (CID 4243321) is N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide?
The InChIKey is XHCGNCUHHREBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-14(27)25-16-12-10-15(11-13-16)24-21-22(17-6-2-3-7-18(17)23(21)28)26-19-8-4-5-9-20(19)29-24/h2-13,24,26H,1H3,(H,25,27).
What are the key properties of N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide?
N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]acetamide is sourced from PubChem (CID 4243321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).