trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane

C26H23N5O3S — CID 145160429

IUPACtrimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
SMILESC[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(C#CS(C)(C)C)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C26H23N5O3S/c1-17-26-25(23-14-27-16-34-23)28-15-30(26)21-10-9-18(11-12-35(2,3)4)13-20(21)24(29-17)19-7-5-6-8-22(19)31(32)33/h5-10,13-17H,1-4H3/t17-/m0/s1
InChIKeyWLVVIMJSDAPMAE-KRWDZBQOSA-N
MW485.57 g/mol
LogP5.35
Rot. Bonds3

About trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane

trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane (PubChem CID 145160429) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
PubChem CID145160429
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Nametrimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
SMILESC[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(C#CS(C)(C)C)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C26H23N5O3S/c1-17-26-25(23-14-27-16-34-23)28-15-30(26)21-10-9-18(11-12-35(2,3)4)13-20(21)24(29-17)19-7-5-6-8-22(19)31(32)33/h5-10,13-17H,1-4H3/t17-/m0/s1
InChIKeyWLVVIMJSDAPMAE-KRWDZBQOSA-N
XLogP5.35
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?
The IUPAC name of trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane (CID 145160429) is trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?
The canonical SMILES for trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane is C[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(C#CS(C)(C)C)ccc2-n2cnc(-c3cnco3)c21.
What is the InChIKey of trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?
The InChIKey is WLVVIMJSDAPMAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-17-26-25(23-14-27-16-34-23)28-15-30(26)21-10-9-18(11-12-35(2,3)4)13-20(21)24(29-17)19-7-5-6-8-22(19)31(32)33/h5-10,13-17H,1-4H3/t17-/m0/s1.
What are the key properties of trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane?
trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane has a molecular weight of 485.57 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(4S)-4-methyl-6-(2-nitrophenyl)-3-(1,3-oxazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane is sourced from PubChem (CID 145160429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).