1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H21BrN2S — CID 79908822

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)C1CN(Cc2sccc2Br)c2ccccc2CN1
InChIInChI=1S/C17H21BrN2S/c1-12(2)15-10-20(11-17-14(18)7-8-21-17)16-6-4-3-5-13(16)9-19-15/h3-8,12,15,19H,9-11H2,1-2H3
InChIKeyPQUSBTSRCPIYAJ-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.64
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79908822) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79908822
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)C1CN(Cc2sccc2Br)c2ccccc2CN1
InChIInChI=1S/C17H21BrN2S/c1-12(2)15-10-20(11-17-14(18)7-8-21-17)16-6-4-3-5-13(16)9-19-15/h3-8,12,15,19H,9-11H2,1-2H3
InChIKeyPQUSBTSRCPIYAJ-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79908822) is 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)C1CN(Cc2sccc2Br)c2ccccc2CN1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is PQUSBTSRCPIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-12(2)15-10-20(11-17-14(18)7-8-21-17)16-6-4-3-5-13(16)9-19-15/h3-8,12,15,19H,9-11H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 365.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79908822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).