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

C23H12Cl2N2O3S2 — CID 19128414

IUPAC(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1cccs1
InChIInChI=1S/C23H12Cl2N2O3S2/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)29-12-4-6-13-16(9-12)30-22(27)15(10-26)19(13)17-2-1-7-31-17/h1-9,19H,27H2
InChIKeyFLRQNYFEBUWZKY-UHFFFAOYSA-N
MW499.40 g/mol
LogP6.71
Rot. Bonds3

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

(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 19128414) has the molecular formula C23H12Cl2N2O3S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID19128414
Molecular FormulaC23H12Cl2N2O3S2
Molecular Weight499.40 g/mol
Exact Mass497.97
IUPAC Name(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1cccs1
InChIInChI=1S/C23H12Cl2N2O3S2/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)29-12-4-6-13-16(9-12)30-22(27)15(10-26)19(13)17-2-1-7-31-17/h1-9,19H,27H2
InChIKeyFLRQNYFEBUWZKY-UHFFFAOYSA-N
XLogP6.71
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 56.71
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-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128462
[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-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122170
[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-[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-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 19128414) is (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc2C1c1cccs1.
What is the InChIKey of (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is FLRQNYFEBUWZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2N2O3S2/c24-11-3-5-14-18(8-11)32-21(20(14)25)23(28)29-12-4-6-13-16(9-12)30-22(27)15(10-26)19(13)17-2-1-7-31-17/h1-9,19H,27H2.
What are the key properties of (2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 6.71, 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-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).