[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

C25H14ClFN2O3S — CID 19128844

IUPAC[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(F)c1
InChIInChI=1S/C25H14ClFN2O3S/c26-22-17-6-1-2-7-20(17)33-23(22)25(30)31-15-8-9-16-19(11-15)32-24(29)18(12-28)21(16)13-4-3-5-14(27)10-13/h1-11,21H,29H2
InChIKeyFVTQSUQWMUIKCO-UHFFFAOYSA-N
MW476.92 g/mol
LogP6.13
Rot. Bonds3

About [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19128844) has the molecular formula C25H14ClFN2O3S and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19128844
Molecular FormulaC25H14ClFN2O3S
Molecular Weight476.92 g/mol
Exact Mass476.04
IUPAC Name[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(F)c1
InChIInChI=1S/C25H14ClFN2O3S/c26-22-17-6-1-2-7-20(17)33-23(22)25(30)31-15-8-9-16-19(11-15)32-24(29)18(12-28)21(16)13-4-3-5-14(27)10-13/h1-11,21H,29H2
InChIKeyFVTQSUQWMUIKCO-UHFFFAOYSA-N
XLogP6.13
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129636
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129564
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128100
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128604
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129780
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129132
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19129686
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128941
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128855

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19128844) is [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(F)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FVTQSUQWMUIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN2O3S/c26-22-17-6-1-2-7-20(17)33-23(22)25(30)31-15-8-9-16-19(11-15)32-24(29)18(12-28)21(16)13-4-3-5-14(27)10-13/h1-11,21H,29H2.
What are the key properties of [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 476.92 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).