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

C17H21BrN2S — CID 79907100

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(Cc2sccc2Br)c2ccccc2CN1
InChIInChI=1S/C17H21BrN2S/c1-2-5-14-11-20(12-17-15(18)8-9-21-17)16-7-4-3-6-13(16)10-19-14/h3-4,6-9,14,19H,2,5,10-12H2,1H3
InChIKeyQQTPKZJODFACJD-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.79
Rot. Bonds4

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

1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907100) 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-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907100
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(Cc2sccc2Br)c2ccccc2CN1
InChIInChI=1S/C17H21BrN2S/c1-2-5-14-11-20(12-17-15(18)8-9-21-17)16-7-4-3-6-13(16)10-19-14/h3-4,6-9,14,19H,2,5,10-12H2,1H3
InChIKeyQQTPKZJODFACJD-UHFFFAOYSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.79
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-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907100) is 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(Cc2sccc2Br)c2ccccc2CN1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QQTPKZJODFACJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-2-5-14-11-20(12-17-15(18)8-9-21-17)16-7-4-3-6-13(16)10-19-14/h3-4,6-9,14,19H,2,5,10-12H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 365.34 g/mol, XLogP of 4.79, 4 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-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).