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

C27H17Cl3N2O4S — CID 19129352

IUPAC[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)c1
InChIInChI=1S/C27H17Cl3N2O4S/c1-2-34-15-5-3-4-13(8-15)22-17-7-6-16(11-20(17)36-26(32)18(22)12-31)35-27(33)25-24(30)23-19(29)9-14(28)10-21(23)37-25/h3-11,22H,2,32H2,1H3
InChIKeyZVAPVDKAAFDORE-UHFFFAOYSA-N
MW571.87 g/mol
LogP7.70
Rot. Bonds5

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

[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 19129352) has the molecular formula C27H17Cl3N2O4S and a molecular weight of 571.87 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
PubChem CID19129352
Molecular FormulaC27H17Cl3N2O4S
Molecular Weight571.87 g/mol
Exact Mass570.00
IUPAC Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)c1
InChIInChI=1S/C27H17Cl3N2O4S/c1-2-34-15-5-3-4-13(8-15)22-17-7-6-16(11-20(17)36-26(32)18(22)12-31)35-27(33)25-24(30)23-19(29)9-14(28)10-21(23)37-25/h3-11,22H,2,32H2,1H3
InChIKeyZVAPVDKAAFDORE-UHFFFAOYSA-N
XLogP7.70
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 57.70
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-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129112
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129400
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129496
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129064
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129232
[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-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129780
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 19129399
[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-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129636
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 19128679

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 19129352) is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(Cl)cc(Cl)c5c4Cl)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The InChIKey is ZVAPVDKAAFDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3N2O4S/c1-2-34-15-5-3-4-13(8-15)22-17-7-6-16(11-20(17)36-26(32)18(22)12-31)35-27(33)25-24(30)23-19(29)9-14(28)10-21(23)37-25/h3-11,22H,2,32H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 571.87 g/mol, XLogP of 7.70, 5 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-(3-ethoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).