2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

C15H15BrOS2 — CID 114969462

IUPAC2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESO=C(Cc1cc(Br)cs1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H15BrOS2/c16-11-7-12(18-9-11)8-13(17)15-6-10-4-2-1-3-5-14(10)19-15/h6-7,9H,1-5,8H2
InChIKeyMDCASWPZGNDSNZ-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.27
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone

2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (PubChem CID 114969462) has the molecular formula C15H15BrOS2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
PubChem CID114969462
Molecular FormulaC15H15BrOS2
Molecular Weight355.32 g/mol
Exact Mass353.97
IUPAC Name2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
SMILESO=C(Cc1cc(Br)cs1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H15BrOS2/c16-11-7-12(18-9-11)8-13(17)15-6-10-4-2-1-3-5-14(10)19-15/h6-7,9H,1-5,8H2
InChIKeyMDCASWPZGNDSNZ-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone with MolForge

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Related Compounds

2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
2-(5-bromo-2-pyridinyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 115801067
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
2-(2,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 63527004
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
2-(1,3-benzoxazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 28934887

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone (CID 114969462) is 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is O=C(Cc1cc(Br)cs1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
The InChIKey is MDCASWPZGNDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrOS2/c16-11-7-12(18-9-11)8-13(17)15-6-10-4-2-1-3-5-14(10)19-15/h6-7,9H,1-5,8H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone?
2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone has a molecular weight of 355.32 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone is sourced from PubChem (CID 114969462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).