4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H14BrClN2O2S — CID 23851456

IUPAC4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2Br)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H14BrClN2O2S/c21-15-5-2-1-4-13(15)20(26)24-11-18(25)23-16-8-7-12(22)10-14(16)19(24)17-6-3-9-27-17/h1-10,19H,11H2,(H,23,25)
InChIKeyTZPAWJVRSHFPIA-UHFFFAOYSA-N
MW461.77 g/mol
LogP5.35
Rot. Bonds2

About 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23851456) has the molecular formula C20H14BrClN2O2S and a molecular weight of 461.77 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23851456
Molecular FormulaC20H14BrClN2O2S
Molecular Weight461.77 g/mol
Exact Mass459.96
IUPAC Name4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2Br)C(c2cccs2)c2cc(Cl)ccc2N1
InChIInChI=1S/C20H14BrClN2O2S/c21-15-5-2-1-4-13(15)20(26)24-11-18(25)23-16-8-7-12(22)10-14(16)19(24)17-6-3-9-27-17/h1-10,19H,11H2,(H,23,25)
InChIKeyTZPAWJVRSHFPIA-UHFFFAOYSA-N
XLogP5.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23851456) is 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccccc2Br)C(c2cccs2)c2cc(Cl)ccc2N1.
What is the InChIKey of 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is TZPAWJVRSHFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O2S/c21-15-5-2-1-4-13(15)20(26)24-11-18(25)23-16-8-7-12(22)10-14(16)19(24)17-6-3-9-27-17/h1-10,19H,11H2,(H,23,25).
What are the key properties of 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 461.77 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23851456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).