propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate

C20H21N3O3S — CID 601320

IUPACpropan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2C)c1
InChIInChI=1S/C20H21N3O3S/c1-13(2)26-19(25)14-7-6-8-15(11-14)21-18(24)12-27-20-22-16-9-4-5-10-17(16)23(20)3/h4-11,13H,12H2,1-3H3,(H,21,24)
InChIKeyNQYCSECXBAXJCQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.87
Rot. Bonds6

About propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate

propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 601320) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID601320
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2C)c1
InChIInChI=1S/C20H21N3O3S/c1-13(2)26-19(25)14-7-6-8-15(11-14)21-18(24)12-27-20-22-16-9-4-5-10-17(16)23(20)3/h4-11,13H,12H2,1-3H3,(H,21,24)
InChIKeyNQYCSECXBAXJCQ-UHFFFAOYSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
propan-2-yl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3944895
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2232337
propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021855
propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126143067
propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 39757955
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 17424889
propan-2-yl 3-[[2-[[4-ethyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129857

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 601320) is propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2C)c1.
What is the InChIKey of propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is NQYCSECXBAXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(2)26-19(25)14-7-6-8-15(11-14)21-18(24)12-27-20-22-16-9-4-5-10-17(16)23(20)3/h4-11,13H,12H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 383.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 601320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).