2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

C19H20ClN3O3S2 — CID 14877917

IUPAC2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCCCl)c1C
InChIInChI=1S/C19H20ClN3O3S2/c1-3-27-17-8-10-21-15(13(17)2)12-28(25)18-22-14-6-4-5-7-16(14)23(18)19(24)26-11-9-20/h4-8,10H,3,9,11-12H2,1-2H3
InChIKeyDRXBRPWKDUDMAX-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.38
Rot. Bonds7

About 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate

2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (PubChem CID 14877917) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
PubChem CID14877917
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate
SMILESCCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCCCl)c1C
InChIInChI=1S/C19H20ClN3O3S2/c1-3-27-17-8-10-21-15(13(17)2)12-28(25)18-22-14-6-4-5-7-16(14)23(18)19(24)26-11-9-20/h4-8,10H,3,9,11-12H2,1-2H3
InChIKeyDRXBRPWKDUDMAX-UHFFFAOYSA-N
XLogP4.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The IUPAC name of 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate (CID 14877917) is 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The canonical SMILES for 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCCCl)c1C.
What is the InChIKey of 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
The InChIKey is DRXBRPWKDUDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-3-27-17-8-10-21-15(13(17)2)12-28(25)18-22-14-6-4-5-7-16(14)23(18)19(24)26-11-9-20/h4-8,10H,3,9,11-12H2,1-2H3.
What are the key properties of 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate?
2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate has a molecular weight of 437.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfinyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 14877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).