(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid

C26H27N5O5S3 — CID 72941825

IUPAC(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2.CH4O3S/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;1-5(2,3)4/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H3,(H,2,3,4)/t23-;/m1./s1
InChIKeyGQZSWQUMYWWKTN-GNAFDRTKSA-N
MW585.73 g/mol
LogP3.67
Rot. Bonds6

About (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid

(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid (PubChem CID 72941825) has the molecular formula C26H27N5O5S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid
PubChem CID72941825
Molecular FormulaC26H27N5O5S3
Molecular Weight585.73 g/mol
Exact Mass585.12
IUPAC Name(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C25H23N5O2S2.CH4O3S/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;1-5(2,3)4/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H3,(H,2,3,4)/t23-;/m1./s1
InChIKeyGQZSWQUMYWWKTN-GNAFDRTKSA-N
XLogP3.67
TPSA147.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid?
The IUPAC name of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid (CID 72941825) is (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid.
What is the SMILES notation for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid?
The canonical SMILES for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid is CS(=O)(=O)O.N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid?
The InChIKey is GQZSWQUMYWWKTN-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H23N5O2S2.CH4O3S/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;1-5(2,3)4/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H3,(H,2,3,4)/t23-;/m1./s1.
What are the key properties of (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid?
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid has a molecular weight of 585.73 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 72941825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).