(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone

C17H11BrOS — CID 114939072

IUPAC(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESO=C(c1sccc1Br)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H11BrOS/c18-14-8-9-20-17(14)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-9H,4-5H2
InChIKeyLMZCRAWMBQVMLI-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.99
Rot. Bonds2

About (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone

(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone (PubChem CID 114939072) has the molecular formula C17H11BrOS and a molecular weight of 343.25 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone
PubChem CID114939072
Molecular FormulaC17H11BrOS
Molecular Weight343.25 g/mol
Exact Mass341.97
IUPAC Name(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESO=C(c1sccc1Br)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C17H11BrOS/c18-14-8-9-20-17(14)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-9H,4-5H2
InChIKeyLMZCRAWMBQVMLI-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone (CID 114939072) is (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone is O=C(c1sccc1Br)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The InChIKey is LMZCRAWMBQVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrOS/c18-14-8-9-20-17(14)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-9H,4-5H2.
What are the key properties of (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
(3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone has a molecular weight of 343.25 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanone is sourced from PubChem (CID 114939072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).