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

C16H14BrNO2S — CID 62300212

IUPAC6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)c3cc4c(s3)CCC4)ccc21
InChIInChI=1S/C16H14BrNO2S/c1-18-11-6-5-10(7-12(11)20-16(18)19)15(17)14-8-9-3-2-4-13(9)21-14/h5-8,15H,2-4H2,1H3
InChIKeyLASOCMSQUSYCEE-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.17
Rot. Bonds2

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

6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62300212) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62300212
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)c3cc4c(s3)CCC4)ccc21
InChIInChI=1S/C16H14BrNO2S/c1-18-11-6-5-10(7-12(11)20-16(18)19)15(17)14-8-9-3-2-4-13(9)21-14/h5-8,15H,2-4H2,1H3
InChIKeyLASOCMSQUSYCEE-UHFFFAOYSA-N
XLogP4.17
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 80538786
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116836340
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62300212) is 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Br)c3cc4c(s3)CCC4)ccc21.
What is the InChIKey of 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LASOCMSQUSYCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c1-18-11-6-5-10(7-12(11)20-16(18)19)15(17)14-8-9-3-2-4-13(9)21-14/h5-8,15H,2-4H2,1H3.
What are the key properties of 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 364.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).