methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C17H14ClN3O3S — CID 7994969

IUPACmethyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H14ClN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyKBGPMARXCYWDPO-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7994969) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7994969
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Namemethyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H14ClN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyKBGPMARXCYWDPO-UHFFFAOYSA-N
XLogP3.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 7994969) is methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is KBGPMARXCYWDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 375.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7994969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).