3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C25H22BrN5O2S2 — CID 10303354

IUPAC3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Br)s1)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H22BrN5O2S2/c26-24-8-9-25(34-24)35(32,33)31-14-20-10-19(12-27)6-7-23(20)30(15-21-13-28-17-29-21)16-22(31)11-18-4-2-1-3-5-18/h1-10,13,17,22H,11,14-16H2,(H,28,29)
InChIKeyQXLOSWVYIUKMOD-UHFFFAOYSA-N
MW568.52 g/mol
LogP4.93
Rot. Bonds6

About 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10303354) has the molecular formula C25H22BrN5O2S2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID10303354
Molecular FormulaC25H22BrN5O2S2
Molecular Weight568.52 g/mol
Exact Mass567.04
IUPAC Name3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Br)s1)C(Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H22BrN5O2S2/c26-24-8-9-25(34-24)35(32,33)31-14-20-10-19(12-27)6-7-23(20)30(15-21-13-28-17-29-21)16-22(31)11-18-4-2-1-3-5-18/h1-10,13,17,22H,11,14-16H2,(H,28,29)
InChIKeyQXLOSWVYIUKMOD-UHFFFAOYSA-N
XLogP4.93
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10303354) is 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Br)s1)C(Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is QXLOSWVYIUKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2S2/c26-24-8-9-25(34-24)35(32,33)31-14-20-10-19(12-27)6-7-23(20)30(15-21-13-28-17-29-21)16-22(31)11-18-4-2-1-3-5-18/h1-10,13,17,22H,11,14-16H2,(H,28,29).
What are the key properties of 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 568.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(5-bromothiophen-2-yl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10303354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).