[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C23H12Cl2N2O4S — CID 19128462

IUPAC[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1ccco1
InChIInChI=1S/C23H12Cl2N2O4S/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)30-12-4-6-13-17(9-12)31-22(27)15(10-26)19(13)16-2-1-7-29-16/h1-9,19H,27H2
InChIKeyOAGIMQTWQSPYSS-UHFFFAOYSA-N
MW483.33 g/mol
LogP6.24
Rot. Bonds3

About [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19128462) has the molecular formula C23H12Cl2N2O4S and a molecular weight of 483.33 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID19128462
Molecular FormulaC23H12Cl2N2O4S
Molecular Weight483.33 g/mol
Exact Mass481.99
IUPAC Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1ccco1
InChIInChI=1S/C23H12Cl2N2O4S/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)30-12-4-6-13-17(9-12)31-22(27)15(10-26)19(13)16-2-1-7-29-16/h1-9,19H,27H2
InChIKeyOAGIMQTWQSPYSS-UHFFFAOYSA-N
XLogP6.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128414
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128894
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[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-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128966
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128557
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128844
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128468
[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-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128100

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 19128462) is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1ccco1.
What is the InChIKey of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is OAGIMQTWQSPYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2N2O4S/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)30-12-4-6-13-17(9-12)31-22(27)15(10-26)19(13)16-2-1-7-29-16/h1-9,19H,27H2.
What are the key properties of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 483.33 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).