7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C21H16Cl2N2O3S — CID 23823234

IUPAC7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C21H16Cl2N2O3S/c22-13-3-6-15(7-4-13)28-12-20(27)25-11-19(26)24-17-8-5-14(23)10-16(17)21(25)18-2-1-9-29-18/h1-10,21H,11-12H2,(H,24,26)
InChIKeyFIZKRJWSKQUPLZ-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.00
Rot. Bonds4

About 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23823234) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23823234
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C21H16Cl2N2O3S/c22-13-3-6-15(7-4-13)28-12-20(27)25-11-19(26)24-17-8-5-14(23)10-16(17)21(25)18-2-1-9-29-18/h1-10,21H,11-12H2,(H,24,26)
InChIKeyFIZKRJWSKQUPLZ-UHFFFAOYSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23823234) is 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2cccs2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FIZKRJWSKQUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c22-13-3-6-15(7-4-13)28-12-20(27)25-11-19(26)24-17-8-5-14(23)10-16(17)21(25)18-2-1-9-29-18/h1-10,21H,11-12H2,(H,24,26).
What are the key properties of 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 447.34 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23823234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).