(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone

C14H11BrO2S — CID 114744120

IUPAC(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)c1cccc2c1OCCC2
InChIInChI=1S/C14H11BrO2S/c15-10-7-12(18-8-10)13(16)11-5-1-3-9-4-2-6-17-14(9)11/h1,3,5,7-8H,2,4,6H2
InChIKeyQKSUTOIPGYZPJE-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.07
Rot. Bonds2

About (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone

(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone (PubChem CID 114744120) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone
PubChem CID114744120
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)c1cccc2c1OCCC2
InChIInChI=1S/C14H11BrO2S/c15-10-7-12(18-8-10)13(16)11-5-1-3-9-4-2-6-17-14(9)11/h1,3,5,7-8H,2,4,6H2
InChIKeyQKSUTOIPGYZPJE-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114744119
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811284
3,4-dihydro-2H-chromen-8-yl(thiadiazol-4-yl)methanone
CID 105133667
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
3,4-dihydro-2H-chromen-8-yl-(2,4,6-trifluorophenyl)methanone
CID 115811189
(4-chloro-2-fluorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 114744096
(2,5-dibromothiophen-3-yl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107967846
(2-chlorofuran-3-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 106691322
(4-amino-3-chlorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 114747933
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210
(4-chloro-3-fluorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 107996770
2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methanone
CID 115814343

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The IUPAC name of (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone (CID 114744120) is (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone is O=C(c1cc(Br)cs1)c1cccc2c1OCCC2.
What is the InChIKey of (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
The InChIKey is QKSUTOIPGYZPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-10-7-12(18-8-10)13(16)11-5-1-3-9-4-2-6-17-14(9)11/h1,3,5,7-8H,2,4,6H2.
What are the key properties of (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone?
(4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone has a molecular weight of 323.21 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methanone is sourced from PubChem (CID 114744120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).