(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C16H15BrN2O2S — CID 1040628

IUPAC(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O2S/c1-16(2)5-9(20)14-10(6-16)21-15(19)8(7-18)13(14)11-3-4-12(17)22-11/h3-4,13H,5-6,19H2,1-2H3/t13-/m0/s1
InChIKeyVXZDDOLNTVQFGL-ZDUSSCGKSA-N
MW379.28 g/mol
LogP3.96
Rot. Bonds1

About (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 1040628) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID1040628
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O2S/c1-16(2)5-9(20)14-10(6-16)21-15(19)8(7-18)13(14)11-3-4-12(17)22-11/h3-4,13H,5-6,19H2,1-2H3/t13-/m0/s1
InChIKeyVXZDDOLNTVQFGL-ZDUSSCGKSA-N
XLogP3.96
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1285983
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
[5-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401227
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035366
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5111506

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 1040628) is (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Br)s1.
What is the InChIKey of (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is VXZDDOLNTVQFGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-16(2)5-9(20)14-10(6-16)21-15(19)8(7-18)13(14)11-3-4-12(17)22-11/h3-4,13H,5-6,19H2,1-2H3/t13-/m0/s1.
What are the key properties of (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 379.28 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1040628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).