2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C16H16ClN3OS — CID 2078200

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C
InChIInChI=1S/C16H16ClN3OS/c1-9-6-12(10(2)20(9)3)15(21)8-22-16-18-13-5-4-11(17)7-14(13)19-16/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyQIKSGKCNYNDZFO-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.15
Rot. Bonds4

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2078200) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2078200
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C
InChIInChI=1S/C16H16ClN3OS/c1-9-6-12(10(2)20(9)3)15(21)8-22-16-18-13-5-4-11(17)7-14(13)19-16/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyQIKSGKCNYNDZFO-UHFFFAOYSA-N
XLogP4.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone 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-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2078200) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is QIKSGKCNYNDZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-9-6-12(10(2)20(9)3)15(21)8-22-16-18-13-5-4-11(17)7-14(13)19-16/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 333.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2078200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).