2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide

C27H19Cl2N3O2S — CID 134229738

IUPAC2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide
SMILESO=C1CC(c2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)=Nc2cscc2N1
InChIInChI=1S/C27H19Cl2N3O2S/c28-19-8-4-16(5-9-19)26(17-6-10-20(29)11-7-17)27(34)30-21-3-1-2-18(12-21)22-13-25(33)32-24-15-35-14-23(24)31-22/h1-12,14-15,26H,13H2,(H,30,34)(H,32,33)
InChIKeyFIXPPVGNEOHOTB-UHFFFAOYSA-N
MW520.44 g/mol
LogP7.29
Rot. Bonds5

About 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide

2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide (PubChem CID 134229738) has the molecular formula C27H19Cl2N3O2S and a molecular weight of 520.44 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide
PubChem CID134229738
Molecular FormulaC27H19Cl2N3O2S
Molecular Weight520.44 g/mol
Exact Mass519.06
IUPAC Name2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide
SMILESO=C1CC(c2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)=Nc2cscc2N1
InChIInChI=1S/C27H19Cl2N3O2S/c28-19-8-4-16(5-9-19)26(17-6-10-20(29)11-7-17)27(34)30-21-3-1-2-18(12-21)22-13-25(33)32-24-15-35-14-23(24)31-22/h1-12,14-15,26H,13H2,(H,30,34)(H,32,33)
InChIKeyFIXPPVGNEOHOTB-UHFFFAOYSA-N
XLogP7.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide?
The IUPAC name of 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide (CID 134229738) is 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide is O=C1CC(c2cccc(NC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)=Nc2cscc2N1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide?
The InChIKey is FIXPPVGNEOHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2S/c28-19-8-4-16(5-9-19)26(17-6-10-20(29)11-7-17)27(34)30-21-3-1-2-18(12-21)22-13-25(33)32-24-15-35-14-23(24)31-22/h1-12,14-15,26H,13H2,(H,30,34)(H,32,33).
What are the key properties of 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide?
2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide has a molecular weight of 520.44 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide is sourced from PubChem (CID 134229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).