methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate

C16H12Cl2N4O3S — CID 155510725

IUPACmethyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c2cc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-4-11-12(5-10(9)18)21-16(20-11)26-7-14(23)22-13-3-2-8(17)6-19-13/h2-6H,7H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyQFGNIGSPSBIQKC-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.78
Rot. Bonds5

About methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate (PubChem CID 155510725) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
PubChem CID155510725
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Namemethyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c2cc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-4-11-12(5-10(9)18)21-16(20-11)26-7-14(23)22-13-3-2-8(17)6-19-13/h2-6H,7H2,1H3,(H,20,21)(H,19,22,23)
InChIKeyQFGNIGSPSBIQKC-UHFFFAOYSA-N
XLogP3.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate (CID 155510725) is methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The InChIKey is QFGNIGSPSBIQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-4-11-12(5-10(9)18)21-16(20-11)26-7-14(23)22-13-3-2-8(17)6-19-13/h2-6H,7H2,1H3,(H,20,21)(H,19,22,23).
What are the key properties of methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate has a molecular weight of 411.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155510725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).