tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate

C28H29N3O4S — CID 140526436

IUPACtert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCC(c2ccccc2)c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H29N3O4S/c1-28(2,3)35-26(32)19-30-25-15-14-22(31(33)34)18-24(25)29-27(30)36-17-16-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18,23H,16-17,19H2,1-3H3
InChIKeyMKKPQVWZFHDKLZ-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.60
Rot. Bonds9

About tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate

tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate (PubChem CID 140526436) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
PubChem CID140526436
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Nametert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCC(c2ccccc2)c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H29N3O4S/c1-28(2,3)35-26(32)19-30-25-15-14-22(31(33)34)18-24(25)29-27(30)36-17-16-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18,23H,16-17,19H2,1-3H3
InChIKeyMKKPQVWZFHDKLZ-UHFFFAOYSA-N
XLogP6.60
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.60
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'}

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Related Compounds

2-(2-benzylsulfanyl-5-nitrobenzimidazol-1-yl)acetic acid
CID 11653075
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 140526431
N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
CID 27209741
tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 140526433
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69314457
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate (CID 140526436) is tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCCC(c2ccccc2)c2ccccc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate?
The InChIKey is MKKPQVWZFHDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-28(2,3)35-26(32)19-30-25-15-14-22(31(33)34)18-24(25)29-27(30)36-17-16-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18,23H,16-17,19H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate?
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate has a molecular weight of 503.62 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate is sourced from PubChem (CID 140526436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).