(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C24H23BrN2O3S — CID 994359

IUPAC(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1sc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O3S/c1-13-14(12-29-16-6-4-15(25)5-7-16)8-20(31-13)21-17(11-26)23(27)30-19-10-24(2,3)9-18(28)22(19)21/h4-8,21H,9-10,12,27H2,1-3H3/t21-/m0/s1
InChIKeyYBJUXNJBZGNGGQ-NRFANRHFSA-N
MW499.43 g/mol
LogP5.85
Rot. Bonds4

About (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 994359) has the molecular formula C24H23BrN2O3S and a molecular weight of 499.43 g/mol. Its IUPAC name is (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID994359
Molecular FormulaC24H23BrN2O3S
Molecular Weight499.43 g/mol
Exact Mass498.06
IUPAC Name(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1sc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O3S/c1-13-14(12-29-16-6-4-15(25)5-7-16)8-20(31-13)21-17(11-26)23(27)30-19-10-24(2,3)9-18(28)22(19)21/h4-8,21H,9-10,12,27H2,1-3H3/t21-/m0/s1
InChIKeyYBJUXNJBZGNGGQ-NRFANRHFSA-N
XLogP5.85
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 994359) is (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1sc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1.
What is the InChIKey of (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is YBJUXNJBZGNGGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23BrN2O3S/c1-13-14(12-29-16-6-4-15(25)5-7-16)8-20(31-13)21-17(11-26)23(27)30-19-10-24(2,3)9-18(28)22(19)21/h4-8,21H,9-10,12,27H2,1-3H3/t21-/m0/s1.
What are the key properties of (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 499.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 994359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).