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

C24H22ClFN2O3S — CID 4086092

IUPAC2-amino-4-[4-[(2-chloro-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)cc1Cl
InChIInChI=1S/C24H22ClFN2O3S/c1-12-13(11-30-18-5-4-14(26)7-16(18)25)6-20(32-12)21-15(10-27)23(28)31-19-9-24(2,3)8-17(29)22(19)21/h4-7,21H,8-9,11,28H2,1-3H3
InChIKeyULUUJLVDRIWUBH-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.88
Rot. Bonds4

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

2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4086092) has the molecular formula C24H22ClFN2O3S and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-chloro-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-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID4086092
Molecular FormulaC24H22ClFN2O3S
Molecular Weight472.97 g/mol
Exact Mass472.10
IUPAC Name2-amino-4-[4-[(2-chloro-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)cc1Cl
InChIInChI=1S/C24H22ClFN2O3S/c1-12-13(11-30-18-5-4-14(26)7-16(18)25)6-20(32-12)21-15(10-27)23(28)31-19-9-24(2,3)8-17(29)22(19)21/h4-7,21H,8-9,11,28H2,1-3H3
InChIKeyULUUJLVDRIWUBH-UHFFFAOYSA-N
XLogP5.88
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.88
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-[(2-chloro-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-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4086092) is 2-amino-4-[4-[(2-chloro-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-[(2-chloro-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-[(2-chloro-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)cc1Cl.
What is the InChIKey of 2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is ULUUJLVDRIWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3S/c1-12-13(11-30-18-5-4-14(26)7-16(18)25)6-20(32-12)21-15(10-27)23(28)31-19-9-24(2,3)8-17(29)22(19)21/h4-7,21H,8-9,11,28H2,1-3H3.
What are the key properties of 2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 472.97 g/mol, XLogP of 5.88, 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-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4086092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).