[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C24H28ClN3O5S — CID 170204846

IUPAC[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCCS(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1Cl
InChIInChI=1S/C24H28ClN3O5S/c1-6-34(31)26-20-9-7-8-15(22(20)25)12-18-19(14-27(2)3)17-11-10-16(32-24(30)28(4)5)13-21(17)33-23(18)29/h7-11,13,26H,6,12,14H2,1-5H3
InChIKeyYHRGZEXACHDZOR-UHFFFAOYSA-N
MW506.02 g/mol
LogP4.25
Rot. Bonds8

About [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 170204846) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID170204846
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Name[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCCS(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1Cl
InChIInChI=1S/C24H28ClN3O5S/c1-6-34(31)26-20-9-7-8-15(22(20)25)12-18-19(14-27(2)3)17-11-10-16(32-24(30)28(4)5)13-21(17)33-23(18)29/h7-11,13,26H,6,12,14H2,1-5H3
InChIKeyYHRGZEXACHDZOR-UHFFFAOYSA-N
XLogP4.25
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
CID 168982830
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
CID 168982937
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
CID 168982971
[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 169116516
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
CID 169116515
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 170204846) is [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CCS(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1Cl.
What is the InChIKey of [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is YHRGZEXACHDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-6-34(31)26-20-9-7-8-15(22(20)25)12-18-19(14-27(2)3)17-11-10-16(32-24(30)28(4)5)13-21(17)33-23(18)29/h7-11,13,26H,6,12,14H2,1-5H3.
What are the key properties of [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 506.02 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 170204846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).