2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid

C17H15BrN2O3S — CID 137053370

IUPAC2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(Br)cc1)=NC(CC(=O)O)C(=O)N2
InChIInChI=1S/C17H15BrN2O3S/c1-8-9(2)24-17-14(8)15(10-3-5-11(18)6-4-10)19-12(7-13(21)22)16(23)20-17/h3-6,12H,7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHTNJPCVMCDBDBJ-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.76
Rot. Bonds3

About 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid

2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid (PubChem CID 137053370) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
PubChem CID137053370
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(Br)cc1)=NC(CC(=O)O)C(=O)N2
InChIInChI=1S/C17H15BrN2O3S/c1-8-9(2)24-17-14(8)15(10-3-5-11(18)6-4-10)19-12(7-13(21)22)16(23)20-17/h3-6,12H,7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHTNJPCVMCDBDBJ-UHFFFAOYSA-N
XLogP3.76
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid (CID 137053370) is 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(Br)cc1)=NC(CC(=O)O)C(=O)N2.
What is the InChIKey of 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The InChIKey is HTNJPCVMCDBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-8-9(2)24-17-14(8)15(10-3-5-11(18)6-4-10)19-12(7-13(21)22)16(23)20-17/h3-6,12H,7H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid has a molecular weight of 407.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid is sourced from PubChem (CID 137053370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).