(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C22H18ClFN2O3S — CID 997019

IUPAC(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O3S/c1-11-12(10-28-17-6-5-13(24)8-15(17)23)7-19(30-11)20-14(9-25)22(26)29-18-4-2-3-16(27)21(18)20/h5-8,20H,2-4,10,26H2,1H3/t20-/m1/s1
InChIKeySAEMEDCZTTUYFT-HXUWFJFHSA-N
MW444.92 g/mol
LogP5.24
Rot. Bonds4

About (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 997019) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID997019
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCc1sc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C22H18ClFN2O3S/c1-11-12(10-28-17-6-5-13(24)8-15(17)23)7-19(30-11)20-14(9-25)22(26)29-18-4-2-3-16(27)21(18)20/h5-8,20H,2-4,10,26H2,1H3/t20-/m1/s1
InChIKeySAEMEDCZTTUYFT-HXUWFJFHSA-N
XLogP5.24
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 997019) is (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is Cc1sc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1COc1ccc(F)cc1Cl.
What is the InChIKey of (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is SAEMEDCZTTUYFT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c1-11-12(10-28-17-6-5-13(24)8-15(17)23)7-19(30-11)20-14(9-25)22(26)29-18-4-2-3-16(27)21(18)20/h5-8,20H,2-4,10,26H2,1H3/t20-/m1/s1.
What are the key properties of (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 444.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 997019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).