(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile

C21H12BrClN2O4 — CID 162368733

IUPAC(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
SMILESN#CC1=C(N)O[C@H](c2coc3ccc(Cl)cc3c2=O)[C@@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H12BrClN2O4/c22-11-3-1-10(2-4-11)18(26)17-14(8-24)21(25)29-20(17)15-9-28-16-6-5-12(23)7-13(16)19(15)27/h1-7,9,17,20H,25H2/t17-,20+/m0/s1
InChIKeyQBYYPTKFQAKRMG-FXAWDEMLSA-N
MW471.69 g/mol
LogP4.47
Rot. Bonds3

About (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile

(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile (PubChem CID 162368733) has the molecular formula C21H12BrClN2O4 and a molecular weight of 471.69 g/mol. Its IUPAC name is (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
PubChem CID162368733
Molecular FormulaC21H12BrClN2O4
Molecular Weight471.69 g/mol
Exact Mass469.97
IUPAC Name(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
SMILESN#CC1=C(N)O[C@H](c2coc3ccc(Cl)cc3c2=O)[C@@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H12BrClN2O4/c22-11-3-1-10(2-4-11)18(26)17-14(8-24)21(25)29-20(17)15-9-28-16-6-5-12(23)7-13(16)19(15)27/h1-7,9,17,20H,25H2/t17-,20+/m0/s1
InChIKeyQBYYPTKFQAKRMG-FXAWDEMLSA-N
XLogP4.47
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
CID 162368720
6-amino-2-oxo-4-(4-oxochromen-3-yl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 139230254
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
CID 159764856
methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307606
methyl 4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949474
cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873856
methyl (6R,8S,9R)-6-(6-chloro-4-oxochromen-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 42564451
(4-bromophenyl)-[2-(2,4-dichlorophenyl)cyclopropyl]methanone
CID 3802471
6-bromo-4-oxochromene-3-carboxylic acid
CID 2756898
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6973678

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The IUPAC name of (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile (CID 162368733) is (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile.
What is the SMILES notation for (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The canonical SMILES for (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile is N#CC1=C(N)O[C@H](c2coc3ccc(Cl)cc3c2=O)[C@@H]1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The InChIKey is QBYYPTKFQAKRMG-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H12BrClN2O4/c22-11-3-1-10(2-4-11)18(26)17-14(8-24)21(25)29-20(17)15-9-28-16-6-5-12(23)7-13(16)19(15)27/h1-7,9,17,20H,25H2/t17-,20+/m0/s1.
What are the key properties of (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile has a molecular weight of 471.69 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile is sourced from PubChem (CID 162368733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).