[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

C24H16ClN3O5S — CID 19124458

IUPAC[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1
InChIInChI=1S/C24H16ClN3O5S/c1-34-16-6-2-13(3-7-16)22-17-8-5-15(11-21(17)33-23(27)19(22)12-26)32-24(29)18-10-14(28(30)31)4-9-20(18)25/h2-11,22H,27H2,1H3
InChIKeyUBTSHLQPFNFWCA-UHFFFAOYSA-N
MW493.93 g/mol
LogP5.41
Rot. Bonds5

About [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (PubChem CID 19124458) has the molecular formula C24H16ClN3O5S and a molecular weight of 493.93 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
PubChem CID19124458
Molecular FormulaC24H16ClN3O5S
Molecular Weight493.93 g/mol
Exact Mass493.05
IUPAC Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1
InChIInChI=1S/C24H16ClN3O5S/c1-34-16-6-2-13(3-7-16)22-17-8-5-15(11-21(17)33-23(27)19(22)12-26)32-24(29)18-10-14(28(30)31)4-9-20(18)25/h2-11,22H,27H2,1H3
InChIKeyUBTSHLQPFNFWCA-UHFFFAOYSA-N
XLogP5.41
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124058
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19126376
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 171691965
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19125418
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129046
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19127255
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124413
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (CID 19124458) is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is CSc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is UBTSHLQPFNFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O5S/c1-34-16-6-2-13(3-7-16)22-17-8-5-15(11-21(17)33-23(27)19(22)12-26)32-24(29)18-10-14(28(30)31)4-9-20(18)25/h2-11,22H,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 493.93 g/mol, XLogP of 5.41, 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-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 19124458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).