5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

C15H12BrClN2OS — CID 63447673

IUPAC5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)c3cc4c(s3)CCC4)cc2[nH]1
InChIInChI=1S/C15H12BrClN2OS/c16-9-6-11-10(18-15(20)19-11)5-8(9)14(17)13-4-7-2-1-3-12(7)21-13/h4-6,14H,1-3H2,(H2,18,19,20)
InChIKeyLEXUZWUCJITWNP-UHFFFAOYSA-N
MW383.70 g/mol
LogP4.50
Rot. Bonds2

About 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 63447673) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID63447673
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Cl)c3cc4c(s3)CCC4)cc2[nH]1
InChIInChI=1S/C15H12BrClN2OS/c16-9-6-11-10(18-15(20)19-11)5-8(9)14(17)13-4-7-2-1-3-12(7)21-13/h4-6,14H,1-3H2,(H2,18,19,20)
InChIKeyLEXUZWUCJITWNP-UHFFFAOYSA-N
XLogP4.50
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 63447673) is 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Cl)c3cc4c(s3)CCC4)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LEXUZWUCJITWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c16-9-6-11-10(18-15(20)19-11)5-8(9)14(17)13-4-7-2-1-3-12(7)21-13/h4-6,14H,1-3H2,(H2,18,19,20).
What are the key properties of 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 383.70 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 63447673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).