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

C24H23FN2O3S — CID 3151527

IUPAC2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O3S/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
InChIKeySSVCSJSMKHIZLJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.23
Rot. Bonds4

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

2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3151527) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3151527
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O3S/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
InChIKeySSVCSJSMKHIZLJ-UHFFFAOYSA-N
XLogP5.23
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3151527) is 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1.
What is the InChIKey of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is SSVCSJSMKHIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/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.
What are the key properties of 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 438.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3151527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).