(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one

C19H13BrO3S2 — CID 101447748

IUPAC(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@@](C(=O)c2cccs2)(c2cccs2)O1
InChIInChI=1S/C19H13BrO3S2/c20-13-7-5-12(6-8-13)14-11-17(21)23-19(14,16-4-2-10-25-16)18(22)15-3-1-9-24-15/h1-10,14H,11H2/t14-,19-/m0/s1
InChIKeyKBIPAGXQVPRETG-LIRRHRJNSA-N
MW433.35 g/mol
LogP5.38
Rot. Bonds4

About (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one

(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one (PubChem CID 101447748) has the molecular formula C19H13BrO3S2 and a molecular weight of 433.35 g/mol. Its IUPAC name is (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one
PubChem CID101447748
Molecular FormulaC19H13BrO3S2
Molecular Weight433.35 g/mol
Exact Mass431.95
IUPAC Name(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one
SMILESO=C1C[C@@H](c2ccc(Br)cc2)[C@@](C(=O)c2cccs2)(c2cccs2)O1
InChIInChI=1S/C19H13BrO3S2/c20-13-7-5-12(6-8-13)14-11-17(21)23-19(14,16-4-2-10-25-16)18(22)15-3-1-9-24-15/h1-10,14H,11H2/t14-,19-/m0/s1
InChIKeyKBIPAGXQVPRETG-LIRRHRJNSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-5-methyl-4-phenyl-5-thiophen-2-yloxolan-2-one
CID 118886955
[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone
CID 10794720
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
CID 155934347
2-(4-bromophenyl)-1-thiophen-2-ylethanone
CID 12751639
(4R,5R)-5-(4-fluorobenzoyl)-5-(4-fluorophenyl)-4-phenyloxolan-2-one
CID 102138938
1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 116920934
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-thiophen-2-ylmethanone
CID 134978135
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one
CID 59052704
(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478077

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one?
The IUPAC name of (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one (CID 101447748) is (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one?
The canonical SMILES for (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one is O=C1C[C@@H](c2ccc(Br)cc2)[C@@](C(=O)c2cccs2)(c2cccs2)O1.
What is the InChIKey of (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one?
The InChIKey is KBIPAGXQVPRETG-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H13BrO3S2/c20-13-7-5-12(6-8-13)14-11-17(21)23-19(14,16-4-2-10-25-16)18(22)15-3-1-9-24-15/h1-10,14H,11H2/t14-,19-/m0/s1.
What are the key properties of (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one?
(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one has a molecular weight of 433.35 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one is sourced from PubChem (CID 101447748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).