(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one

C20H12Br2O3S — CID 102368347

IUPAC(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(Br)cc2[C@@H](c2ccc(Br)s2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H12Br2O3S/c21-12-6-7-14-13(10-12)17(15-8-9-16(22)26-15)18(20(24)25-14)19(23)11-4-2-1-3-5-11/h1-10,17-18H/t17-,18+/m0/s1
InChIKeyYSHVUGOSCMZUDE-ZWKOTPCHSA-N
MW492.19 g/mol
LogP5.82
Rot. Bonds3

About (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one

(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one (PubChem CID 102368347) has the molecular formula C20H12Br2O3S and a molecular weight of 492.19 g/mol. Its IUPAC name is (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
PubChem CID102368347
Molecular FormulaC20H12Br2O3S
Molecular Weight492.19 g/mol
Exact Mass489.89
IUPAC Name(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(Br)cc2[C@@H](c2ccc(Br)s2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H12Br2O3S/c21-12-6-7-14-13(10-12)17(15-8-9-16(22)26-15)18(20(24)25-14)19(23)11-4-2-1-3-5-11/h1-10,17-18H/t17-,18+/m0/s1
InChIKeyYSHVUGOSCMZUDE-ZWKOTPCHSA-N
XLogP5.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365474
(3R,4R)-3-benzoyl-6-bromo-4-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365476
tert-butyl 4-(3-benzoyl-6-bromo-2-oxo-3,4-dihydrochromen-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
CID 132942155
methyl (3S,4R)-6-bromo-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]-3,4-dihydrochromene-3-carboxylate
CID 26517538
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
3-benzoyl-3H-1-benzofuran-2-one
CID 70129495
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
CID 102279135
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 92905198

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one?
The IUPAC name of (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one (CID 102368347) is (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one is O=C1Oc2ccc(Br)cc2[C@@H](c2ccc(Br)s2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one?
The InChIKey is YSHVUGOSCMZUDE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H12Br2O3S/c21-12-6-7-14-13(10-12)17(15-8-9-16(22)26-15)18(20(24)25-14)19(23)11-4-2-1-3-5-11/h1-10,17-18H/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one?
(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one has a molecular weight of 492.19 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 102368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).