[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C28H21ClN2O5S — CID 19128557

IUPAC[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)c1OC
InChIInChI=1S/C28H21ClN2O5S/c1-14-7-9-17-22(11-14)37-26(24(17)29)28(32)35-15-8-10-16-21(12-15)36-27(31)19(13-30)23(16)18-5-4-6-20(33-2)25(18)34-3/h4-12,23H,31H2,1-3H3
InChIKeyYJUDOQRXJRPHAZ-UHFFFAOYSA-N
MW533.01 g/mol
LogP6.32
Rot. Bonds5

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

[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 19128557) has the molecular formula C28H21ClN2O5S and a molecular weight of 533.01 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
PubChem CID19128557
Molecular FormulaC28H21ClN2O5S
Molecular Weight533.01 g/mol
Exact Mass532.09
IUPAC Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)c1OC
InChIInChI=1S/C28H21ClN2O5S/c1-14-7-9-17-22(11-14)37-26(24(17)29)28(32)35-15-8-10-16-21(12-15)36-27(31)19(13-30)23(16)18-5-4-6-20(33-2)25(18)34-3/h4-12,23H,31H2,1-3H3
InChIKeyYJUDOQRXJRPHAZ-UHFFFAOYSA-N
XLogP6.32
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 56.32
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-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[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-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128677
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[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-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128509
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129493
[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-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[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-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128414
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128462

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 19128557) is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is YJUDOQRXJRPHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5S/c1-14-7-9-17-22(11-14)37-26(24(17)29)28(32)35-15-8-10-16-21(12-15)36-27(31)19(13-30)23(16)18-5-4-6-20(33-2)25(18)34-3/h4-12,23H,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 533.01 g/mol, XLogP of 6.32, 5 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-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).