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

C28H21ClN2O5S — CID 19128604

IUPAC[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1OC
InChIInChI=1S/C28H21ClN2O5S/c1-3-34-20-11-8-15(12-22(20)33-2)24-17-10-9-16(13-21(17)36-27(31)19(24)14-30)35-28(32)26-25(29)18-6-4-5-7-23(18)37-26/h4-13,24H,3,31H2,1-2H3
InChIKeyABEIEGVSIBEBDV-UHFFFAOYSA-N
MW533.01 g/mol
LogP6.40
Rot. Bonds6

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19128604) has the molecular formula C28H21ClN2O5S and a molecular weight of 533.01 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19128604
Molecular FormulaC28H21ClN2O5S
Molecular Weight533.01 g/mol
Exact Mass532.09
IUPAC Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1OC
InChIInChI=1S/C28H21ClN2O5S/c1-3-34-20-11-8-15(12-22(20)33-2)24-17-10-9-16(13-21(17)36-27(31)19(24)14-30)35-28(32)26-25(29)18-6-4-5-7-23(18)37-26/h4-13,24H,3,31H2,1-2H3
InChIKeyABEIEGVSIBEBDV-UHFFFAOYSA-N
XLogP6.40
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128894
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128100
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128677
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 19128679
[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-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129853
[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-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129112
[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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129232
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129564

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19128604) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ABEIEGVSIBEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5S/c1-3-34-20-11-8-15(12-22(20)33-2)24-17-10-9-16(13-21(17)36-27(31)19(24)14-30)35-28(32)26-25(29)18-6-4-5-7-23(18)37-26/h4-13,24H,3,31H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 533.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).