[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane

C22H25BrClFN4O4S — CID 169116478

IUPAC[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
SMILESCC.CNSNc1nccc(Cc2c(CBr)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1F
InChIInChI=1S/C20H19BrClFN4O4S.C2H6/c1-24-32-26-18-17(23)10(4-5-25-18)6-12-13(9-21)11-7-14(22)16(31-20(29)27(2)3)8-15(11)30-19(12)28;1-2/h4-5,7-8,24H,6,9H2,1-3H3,(H,25,26);1-2H3
InChIKeyLGFPFGDPCYVADC-UHFFFAOYSA-N
MW575.89 g/mol
LogP5.75
Rot. Bonds7

About [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane

[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane (PubChem CID 169116478) has the molecular formula C22H25BrClFN4O4S and a molecular weight of 575.89 g/mol. Its IUPAC name is [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane.

Molecular Properties

Compound Name[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
PubChem CID169116478
Molecular FormulaC22H25BrClFN4O4S
Molecular Weight575.89 g/mol
Exact Mass574.05
IUPAC Name[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
SMILESCC.CNSNc1nccc(Cc2c(CBr)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1F
InChIInChI=1S/C20H19BrClFN4O4S.C2H6/c1-24-32-26-18-17(23)10(4-5-25-18)6-12-13(9-21)11-7-14(22)16(31-20(29)27(2)3)8-15(11)30-19(12)28;1-2/h4-5,7-8,24H,6,9H2,1-3H3,(H,25,26);1-2H3
InChIKeyLGFPFGDPCYVADC-UHFFFAOYSA-N
XLogP5.75
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(3-fluoro-2-pyridinyl)-4-methylchromen-2-one
CID 169262604
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The IUPAC name of [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane (CID 169116478) is [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane.
What is the SMILES notation for [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The canonical SMILES for [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane is CC.CNSNc1nccc(Cc2c(CBr)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1F.
What is the InChIKey of [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
The InChIKey is LGFPFGDPCYVADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4O4S.C2H6/c1-24-32-26-18-17(23)10(4-5-25-18)6-12-13(9-21)11-7-14(22)16(31-20(29)27(2)3)8-15(11)30-19(12)28;1-2/h4-5,7-8,24H,6,9H2,1-3H3,(H,25,26);1-2H3.
What are the key properties of [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane?
[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane has a molecular weight of 575.89 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane is sourced from PubChem (CID 169116478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).